TY  - JOUR
AU  - Stepanović, Stepan
AU  - Lai, Rui
AU  - Elstner, Marcus
AU  - Gruden, Maja
AU  - Garcia-Fernandez, Pablo
AU  - Cui, Qiang
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4299
AB  - To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred to as DFTB3+U, the approach treats the d, f electron repulsions with rotationally invariant orbital–orbital interactions and a Hartree–Fock model; this represents a major conceptual improvement over the original DFTB3 approach, which treats the d, f-shell interactions in a highly averaged fashion without orbital level of description. The DFTB3+U approach is tested using a series of nickel compounds that feature Ni(II) and Ni(III) oxidation states. By using parameters developed with the original DFTB3 Hamiltonian and empirical +U parameters (F0/2/4 Slater integrals), we observe that the DFTB3+U model indeed provides substantial improvements over the original DFTB3 model for a number of properties of the nickel compounds, including the population and spin polarization of the d-shell, nature of the frontier orbitals, ligand field splitting and the energy different between low and high spin states at OPBE optimized structures. This proof-of-concept study suggests that with self-consistent parameterization of the electronic and +U parameters, the DFTB3+U model can develop into a promising model that can be used to efficiently study reactive events involving transition metals ion condensed phase systems. The methodology can be integrated with other approximate QM methods as well, such as the extended tight binding (xTB) approach.
PB  - American Chemical Society
T2  - Physical Chemistry Chemical Physics
T2  - Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.
T1  - Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds
VL  - 22
IS  - 46
SP  - 27084
EP  - 27095
DO  - 10.1039/D0CP04694A
ER  - 

@article{
author = "Stepanović, Stepan and Lai, Rui and Elstner, Marcus and Gruden, Maja and Garcia-Fernandez, Pablo and Cui, Qiang",
year = "2020",
abstract = "To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred to as DFTB3+U, the approach treats the d, f electron repulsions with rotationally invariant orbital–orbital interactions and a Hartree–Fock model; this represents a major conceptual improvement over the original DFTB3 approach, which treats the d, f-shell interactions in a highly averaged fashion without orbital level of description. The DFTB3+U approach is tested using a series of nickel compounds that feature Ni(II) and Ni(III) oxidation states. By using parameters developed with the original DFTB3 Hamiltonian and empirical +U parameters (F0/2/4 Slater integrals), we observe that the DFTB3+U model indeed provides substantial improvements over the original DFTB3 model for a number of properties of the nickel compounds, including the population and spin polarization of the d-shell, nature of the frontier orbitals, ligand field splitting and the energy different between low and high spin states at OPBE optimized structures. This proof-of-concept study suggests that with self-consistent parameterization of the electronic and +U parameters, the DFTB3+U model can develop into a promising model that can be used to efficiently study reactive events involving transition metals ion condensed phase systems. The methodology can be integrated with other approximate QM methods as well, such as the extended tight binding (xTB) approach.",
publisher = "American Chemical Society",
journal = "Physical Chemistry Chemical Physics, Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.",
title = "Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds",
volume = "22",
number = "46",
pages = "27084-27095",
doi = "10.1039/D0CP04694A"
}

Stepanović, S., Lai, R., Elstner, M., Gruden, M., Garcia-Fernandez, P.,& Cui, Q.. (2020). Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds. in Physical Chemistry Chemical Physics
American Chemical Society., 22(46), 27084-27095.
https://doi.org/10.1039/D0CP04694A

Stepanović S, Lai R, Elstner M, Gruden M, Garcia-Fernandez P, Cui Q. Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds. in Physical Chemistry Chemical Physics. 2020;22(46):27084-27095.
doi:10.1039/D0CP04694A .

Stepanović, Stepan, Lai, Rui, Elstner, Marcus, Gruden, Maja, Garcia-Fernandez, Pablo, Cui, Qiang, "Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds" in Physical Chemistry Chemical Physics, 22, no. 46 (2020):27084-27095,
https://doi.org/10.1039/D0CP04694A . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3155
AB  - Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.
PB  - American Chemical Society
T2  - Journal of Chemical Information and Modeling
T1  - The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
VL  - 59
IS  - 5
SP  - 1806
EP  - 1810
DO  - 10.1021/acs.jcim.8b00870
ER  - 

@article{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.",
publisher = "American Chemical Society",
journal = "Journal of Chemical Information and Modeling",
title = "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States",
volume = "59",
number = "5",
pages = "1806-1810",
doi = "10.1021/acs.jcim.8b00870"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling
American Chemical Society., 59(5), 1806-1810.
https://doi.org/10.1021/acs.jcim.8b00870

Stepanović S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling. 2019;59(5):1806-1810.
doi:10.1021/acs.jcim.8b00870 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" in Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810,
https://doi.org/10.1021/acs.jcim.8b00870 . .

TY  - DATA
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3156
PB  - American Chemical Society
T2  - Journal of Chemical Information and Modeling
T1  - Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3156
ER  - 

@misc{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
publisher = "American Chemical Society",
journal = "Journal of Chemical Information and Modeling",
title = "Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3156"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870. in Journal of Chemical Information and Modeling
American Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_3156

Stepanović S, Zlatar M, Swart M, Gruden M. Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870. in Journal of Chemical Information and Modeling. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_3156 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "Supplementary material for the article:    Stepanović, S.; Zlatar, M.; Swart, M.; Gruden, M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling 2019, 59 (5), 1806–1810. https://doi.org/10.1021/acs.jcim.8b00870" in Journal of Chemical Information and Modeling (2019),
https://hdl.handle.net/21.15107/rcub_cherry_3156 .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3157
AB  - Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.
PB  - American Chemical Society
T2  - Journal of Chemical Information and Modeling
T1  - The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
VL  - 59
IS  - 5
SP  - 1806
EP  - 1810
DO  - 10.1021/acs.jcim.8b00870
ER  - 

@article{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene's peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.",
publisher = "American Chemical Society",
journal = "Journal of Chemical Information and Modeling",
title = "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States",
volume = "59",
number = "5",
pages = "1806-1810",
doi = "10.1021/acs.jcim.8b00870"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling
American Chemical Society., 59(5), 1806-1810.
https://doi.org/10.1021/acs.jcim.8b00870

Stepanović S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling. 2019;59(5):1806-1810.
doi:10.1021/acs.jcim.8b00870 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" in Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810,
https://doi.org/10.1021/acs.jcim.8b00870 . .

TY  - JOUR
AU  - Steen, Jorn D.
AU  - Stepanović, Stepan
AU  - Parvizian, Mahsa
AU  - de Boer, Johannes W.
AU  - Hage, Ronald
AU  - Chen, Juan
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Browne, Wesley R.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3691
AB  - Lewis acid (LA) activation by coordination to metal oxido species has emerged as a new strategy in catalytic oxidations. Despite the many reports of enhancement of performance in oxidation catalysis, direct evidence for LA-catalyst interactions under catalytically relevant conditions is lacking. Here, we show, using the oxidation of alkenes with H2O2 and the catalyst [Mn2(μ-O)3(tmtacn)2](PF6)2 (1), that Lewis acids commonly used to enhance catalytic activity, e.g., Sc(OTf)3, in fact undergo hydrolysis with adventitious water to release a strong Brønsted acid. The formation of Brønsted acids in situ is demonstrated using a combination of resonance Raman, UV/vis absorption spectroscopy, cyclic voltammetry, isotope labeling, and DFT calculations. The involvement of Brønsted acids in LA enhanced systems shown here holds implications for the conclusions reached in regard to the relevance of direct LA-metal oxido interactions under catalytic conditions.
PB  - American Chemical Society
T2  - Inorganic Chemistry
T1  - Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation
VL  - 58
IS  - 21
SP  - 14924
EP  - 14930
DO  - 10.1021/acs.inorgchem.9b02737
ER  - 

@article{
author = "Steen, Jorn D. and Stepanović, Stepan and Parvizian, Mahsa and de Boer, Johannes W. and Hage, Ronald and Chen, Juan and Swart, Marcel and Gruden-Pavlović, Maja and Browne, Wesley R.",
year = "2019",
abstract = "Lewis acid (LA) activation by coordination to metal oxido species has emerged as a new strategy in catalytic oxidations. Despite the many reports of enhancement of performance in oxidation catalysis, direct evidence for LA-catalyst interactions under catalytically relevant conditions is lacking. Here, we show, using the oxidation of alkenes with H2O2 and the catalyst [Mn2(μ-O)3(tmtacn)2](PF6)2 (1), that Lewis acids commonly used to enhance catalytic activity, e.g., Sc(OTf)3, in fact undergo hydrolysis with adventitious water to release a strong Brønsted acid. The formation of Brønsted acids in situ is demonstrated using a combination of resonance Raman, UV/vis absorption spectroscopy, cyclic voltammetry, isotope labeling, and DFT calculations. The involvement of Brønsted acids in LA enhanced systems shown here holds implications for the conclusions reached in regard to the relevance of direct LA-metal oxido interactions under catalytic conditions.",
publisher = "American Chemical Society",
journal = "Inorganic Chemistry",
title = "Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation",
volume = "58",
number = "21",
pages = "14924-14930",
doi = "10.1021/acs.inorgchem.9b02737"
}

Steen, J. D., Stepanović, S., Parvizian, M., de Boer, J. W., Hage, R., Chen, J., Swart, M., Gruden-Pavlović, M.,& Browne, W. R.. (2019). Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. in Inorganic Chemistry
American Chemical Society., 58(21), 14924-14930.
https://doi.org/10.1021/acs.inorgchem.9b02737

Steen JD, Stepanović S, Parvizian M, de Boer JW, Hage R, Chen J, Swart M, Gruden-Pavlović M, Browne WR. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. in Inorganic Chemistry. 2019;58(21):14924-14930.
doi:10.1021/acs.inorgchem.9b02737 .

Steen, Jorn D., Stepanović, Stepan, Parvizian, Mahsa, de Boer, Johannes W., Hage, Ronald, Chen, Juan, Swart, Marcel, Gruden-Pavlović, Maja, Browne, Wesley R., "Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation" in Inorganic Chemistry, 58, no. 21 (2019):14924-14930,
https://doi.org/10.1021/acs.inorgchem.9b02737 . .

TY  - DATA
AU  - Steen, Jorn D.
AU  - Stepanović, Stepan
AU  - Parvizian, Mahsa
AU  - de Boer, Johannes W.
AU  - Hage, Ronald
AU  - Chen, Juan
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Browne, Wesley R.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3692
PB  - American Chemical Society
T2  - Inorganic Chemistry
T1  - Supplementary data for the article: Steen, J. D.; Stepanovic, S.; Parvizian, M.; De Boer, J. W.; Hage, R.; Chen, J.; Swart, M.; Gruden, M.; Browne, W. R. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. Inorganic Chemistry 2019, 58 (21), 14924–14930. https://doi.org/10.1021/acs.inorgchem.9b02737
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3692
ER  - 

@misc{
author = "Steen, Jorn D. and Stepanović, Stepan and Parvizian, Mahsa and de Boer, Johannes W. and Hage, Ronald and Chen, Juan and Swart, Marcel and Gruden-Pavlović, Maja and Browne, Wesley R.",
year = "2019",
publisher = "American Chemical Society",
journal = "Inorganic Chemistry",
title = "Supplementary data for the article: Steen, J. D.; Stepanovic, S.; Parvizian, M.; De Boer, J. W.; Hage, R.; Chen, J.; Swart, M.; Gruden, M.; Browne, W. R. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. Inorganic Chemistry 2019, 58 (21), 14924–14930. https://doi.org/10.1021/acs.inorgchem.9b02737",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3692"
}

Steen, J. D., Stepanović, S., Parvizian, M., de Boer, J. W., Hage, R., Chen, J., Swart, M., Gruden-Pavlović, M.,& Browne, W. R.. (2019). Supplementary data for the article: Steen, J. D.; Stepanovic, S.; Parvizian, M.; De Boer, J. W.; Hage, R.; Chen, J.; Swart, M.; Gruden, M.; Browne, W. R. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. Inorganic Chemistry 2019, 58 (21), 14924–14930. https://doi.org/10.1021/acs.inorgchem.9b02737. in Inorganic Chemistry
American Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_3692

Steen JD, Stepanović S, Parvizian M, de Boer JW, Hage R, Chen J, Swart M, Gruden-Pavlović M, Browne WR. Supplementary data for the article: Steen, J. D.; Stepanovic, S.; Parvizian, M.; De Boer, J. W.; Hage, R.; Chen, J.; Swart, M.; Gruden, M.; Browne, W. R. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. Inorganic Chemistry 2019, 58 (21), 14924–14930. https://doi.org/10.1021/acs.inorgchem.9b02737. in Inorganic Chemistry. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_3692 .

Steen, Jorn D., Stepanović, Stepan, Parvizian, Mahsa, de Boer, Johannes W., Hage, Ronald, Chen, Juan, Swart, Marcel, Gruden-Pavlović, Maja, Browne, Wesley R., "Supplementary data for the article: Steen, J. D.; Stepanovic, S.; Parvizian, M.; De Boer, J. W.; Hage, R.; Chen, J.; Swart, M.; Gruden, M.; Browne, W. R. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. Inorganic Chemistry 2019, 58 (21), 14924–14930. https://doi.org/10.1021/acs.inorgchem.9b02737" in Inorganic Chemistry (2019),
https://hdl.handle.net/21.15107/rcub_cherry_3692 .

TY  - DATA
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Gruden-Pavlović, Maja
AU  - Radanović, Dušanka D.
AU  - Anđelković, Katarina K.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3305
T2  - Structural Chemistry
T1  - Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Milenković, M. R.; Turel, I.; Gruden, M.; Radanović, D.; Anđelković, K. Structural Diversity of Isothiocyanato Cd(II) and Zn(II) Girard’s T Hydrazone Complexes in Solution and Solid State: Effect of H-Bonding on Coordination Number and Supramolecular Assembly of Cd(II) Complex in Solid State. Structural Chemistry 2018, 29 (6), 1797–1806. https://doi.org/10.1007/s11224-018-1155-8
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3305
ER  - 

@misc{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Milenković, Milica R. and Turel, Iztok and Gruden-Pavlović, Maja and Radanović, Dušanka D. and Anđelković, Katarina K.",
year = "2018",
journal = "Structural Chemistry",
title = "Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Milenković, M. R.; Turel, I.; Gruden, M.; Radanović, D.; Anđelković, K. Structural Diversity of Isothiocyanato Cd(II) and Zn(II) Girard’s T Hydrazone Complexes in Solution and Solid State: Effect of H-Bonding on Coordination Number and Supramolecular Assembly of Cd(II) Complex in Solid State. Structural Chemistry 2018, 29 (6), 1797–1806. https://doi.org/10.1007/s11224-018-1155-8",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3305"
}

Čobeljić, B., Pevec, A., Stepanović, S., Milenković, M. R., Turel, I., Gruden-Pavlović, M., Radanović, D. D.,& Anđelković, K. K.. (2018). Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Milenković, M. R.; Turel, I.; Gruden, M.; Radanović, D.; Anđelković, K. Structural Diversity of Isothiocyanato Cd(II) and Zn(II) Girard’s T Hydrazone Complexes in Solution and Solid State: Effect of H-Bonding on Coordination Number and Supramolecular Assembly of Cd(II) Complex in Solid State. Structural Chemistry 2018, 29 (6), 1797–1806. https://doi.org/10.1007/s11224-018-1155-8. in Structural Chemistry.
https://hdl.handle.net/21.15107/rcub_cherry_3305

Čobeljić B, Pevec A, Stepanović S, Milenković MR, Turel I, Gruden-Pavlović M, Radanović DD, Anđelković KK. Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Milenković, M. R.; Turel, I.; Gruden, M.; Radanović, D.; Anđelković, K. Structural Diversity of Isothiocyanato Cd(II) and Zn(II) Girard’s T Hydrazone Complexes in Solution and Solid State: Effect of H-Bonding on Coordination Number and Supramolecular Assembly of Cd(II) Complex in Solid State. Structural Chemistry 2018, 29 (6), 1797–1806. https://doi.org/10.1007/s11224-018-1155-8. in Structural Chemistry. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3305 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Milenković, Milica R., Turel, Iztok, Gruden-Pavlović, Maja, Radanović, Dušanka D., Anđelković, Katarina K., "Supplementary data for the article: Čobeljić, B.; Pevec, A.; Stepanović, S.; Milenković, M. R.; Turel, I.; Gruden, M.; Radanović, D.; Anđelković, K. Structural Diversity of Isothiocyanato Cd(II) and Zn(II) Girard’s T Hydrazone Complexes in Solution and Solid State: Effect of H-Bonding on Coordination Number and Supramolecular Assembly of Cd(II) Complex in Solid State. Structural Chemistry 2018, 29 (6), 1797–1806. https://doi.org/10.1007/s11224-018-1155-8" in Structural Chemistry (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3305 .

TY  - THES
AU  - Stepanović, Stepan
PY  - 2018
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=5998
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:18252/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=50436879
UR  - http://nardus.mpn.gov.rs/123456789/9878
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2767
AB  - Many fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions with partially filled d-shells can manifest different spin multiplicity in the ground state that is, different spin states. The identity of the ground spin state and the analysis and description of close lying states of different multiplicity is of crucial importance for the understanding of the microscopic origin of the reactivity, electrochemistry and photochemistry in biomolecules, industrial catalysis and in spin crossover compounds. However, elucidating the role and effect of different spin states on the properties of a system, and even determining which spin state occurs naturally,  is challenging task both from an experimental and theoretical point-of-view...
AB  - Mnoge fascinantne osobenosti koordinacione hemije potiču od činjenice da male promene u okruženju centralnog metala mogu izazvati velike promene u svojstvima jedinjenja. Štaviše, većina jona prelaznih metala (TM) sa delimično popunjenim d-orbitalama može manifestovati različit spinski multiplicitet u osnovnom stanju, tj. različita spinska stanja. Identitet osnovnog spinskog stanja i analiza i opis bliskih spinskih stanja različitog multipliciteta su od ključnog značaja za razumevanje mikroskopskog porekla reaktivnosti, elektrohemijskih osobina, fotohemijskog ponašanja biomolekula, industrijske katalize i spin-crossover (SCO) jedinjenja. Međutim, razjašnjavanje uloge i efekta različitih spinskih stanja na osobine sistema, pa čak i samo određivanje osnovnog spinskog stanja je komplikovan zadatak sa eksperimentalne kao i teorijske tačke gledišta...
PB  - Универзитет у Београду, Хемијски факултет
T2  - Универзитет у Београду
T1  - Density functional approximations for spin state energetics in transition-metal complexes
UR  - https://hdl.handle.net/21.15107/rcub_nardus_9878
ER  - 

@phdthesis{
author = "Stepanović, Stepan",
year = "2018",
abstract = "Many fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions with partially filled d-shells can manifest different spin multiplicity in the ground state that is, different spin states. The identity of the ground spin state and the analysis and description of close lying states of different multiplicity is of crucial importance for the understanding of the microscopic origin of the reactivity, electrochemistry and photochemistry in biomolecules, industrial catalysis and in spin crossover compounds. However, elucidating the role and effect of different spin states on the properties of a system, and even determining which spin state occurs naturally,  is challenging task both from an experimental and theoretical point-of-view..., Mnoge fascinantne osobenosti koordinacione hemije potiču od činjenice da male promene u okruženju centralnog metala mogu izazvati velike promene u svojstvima jedinjenja. Štaviše, većina jona prelaznih metala (TM) sa delimično popunjenim d-orbitalama može manifestovati različit spinski multiplicitet u osnovnom stanju, tj. različita spinska stanja. Identitet osnovnog spinskog stanja i analiza i opis bliskih spinskih stanja različitog multipliciteta su od ključnog značaja za razumevanje mikroskopskog porekla reaktivnosti, elektrohemijskih osobina, fotohemijskog ponašanja biomolekula, industrijske katalize i spin-crossover (SCO) jedinjenja. Međutim, razjašnjavanje uloge i efekta različitih spinskih stanja na osobine sistema, pa čak i samo određivanje osnovnog spinskog stanja je komplikovan zadatak sa eksperimentalne kao i teorijske tačke gledišta...",
publisher = "Универзитет у Београду, Хемијски факултет",
journal = "Универзитет у Београду",
title = "Density functional approximations for spin state energetics in transition-metal complexes",
url = "https://hdl.handle.net/21.15107/rcub_nardus_9878"
}

Stepanović, S.. (2018). Density functional approximations for spin state energetics in transition-metal complexes. in Универзитет у Београду
Универзитет у Београду, Хемијски факултет..
https://hdl.handle.net/21.15107/rcub_nardus_9878

Stepanović S. Density functional approximations for spin state energetics in transition-metal complexes. in Универзитет у Београду. 2018;.
https://hdl.handle.net/21.15107/rcub_nardus_9878 .

Stepanović, Stepan, "Density functional approximations for spin state energetics in transition-metal complexes" in Универзитет у Београду (2018),
https://hdl.handle.net/21.15107/rcub_nardus_9878 .

TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Gruden-Pavlović, Maja
AU  - Radanović, Dušanka D.
AU  - Anđelković, Katarina K.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/337
AB  - The isothiocyanato Zn(II) complex (1) and mixed isothiocyanato/thiocyanato Cd(II) complex (2) with the condensation product of 2-acetylpyridine and trimethylammoniumacetohydrazide chloride (Girard’s T reagent) (HLCl) were investigated both experimentally and theoretically. The crystal structures of both complexes showed tridentate N2O coordination of hydrazine ligand. In complex 1 square-pyramidal coordination surrounding of Zn(II) consists of deprotonated hydrazone ligand and two isothiocyanato ligands, while in octahedral Cd(II) complex ligand is coordinated without deprotonation as a positively charged species and coordination geometry is completed with two N-coordinated and one S-coordinated NCS− anions. NMR spectroscopy and molar conductivity results for Cd(II) and Zn(II) complexes indicated their instability in solution. DFT calculations were performed to explain coordination preference and stability of complexes 1 and 2 in solid state and in solution. The obtained Cd(II) complex is the first reported mononuclear pseudohalide/halide Cd(II) complex with quinoline-/pyridine-based hydrazone ligands possessing octahedral geometry in solid state. In this complex, H-bonding has significant impact on coordination number and supramolecular assembly in solid state. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.
T2  - Structural Chemistry
T1  - Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state
VL  - 29
IS  - 6
SP  - 1797
EP  - 1806
DO  - 10.1007/s11224-018-1155-8
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Milenković, Milica R. and Turel, Iztok and Gruden-Pavlović, Maja and Radanović, Dušanka D. and Anđelković, Katarina K.",
year = "2018",
abstract = "The isothiocyanato Zn(II) complex (1) and mixed isothiocyanato/thiocyanato Cd(II) complex (2) with the condensation product of 2-acetylpyridine and trimethylammoniumacetohydrazide chloride (Girard’s T reagent) (HLCl) were investigated both experimentally and theoretically. The crystal structures of both complexes showed tridentate N2O coordination of hydrazine ligand. In complex 1 square-pyramidal coordination surrounding of Zn(II) consists of deprotonated hydrazone ligand and two isothiocyanato ligands, while in octahedral Cd(II) complex ligand is coordinated without deprotonation as a positively charged species and coordination geometry is completed with two N-coordinated and one S-coordinated NCS− anions. NMR spectroscopy and molar conductivity results for Cd(II) and Zn(II) complexes indicated their instability in solution. DFT calculations were performed to explain coordination preference and stability of complexes 1 and 2 in solid state and in solution. The obtained Cd(II) complex is the first reported mononuclear pseudohalide/halide Cd(II) complex with quinoline-/pyridine-based hydrazone ligands possessing octahedral geometry in solid state. In this complex, H-bonding has significant impact on coordination number and supramolecular assembly in solid state. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.",
journal = "Structural Chemistry",
title = "Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state",
volume = "29",
number = "6",
pages = "1797-1806",
doi = "10.1007/s11224-018-1155-8"
}

Čobeljić, B., Pevec, A., Stepanović, S., Milenković, M. R., Turel, I., Gruden-Pavlović, M., Radanović, D. D.,& Anđelković, K. K.. (2018). Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state. in Structural Chemistry, 29(6), 1797-1806.
https://doi.org/10.1007/s11224-018-1155-8

Čobeljić B, Pevec A, Stepanović S, Milenković MR, Turel I, Gruden-Pavlović M, Radanović DD, Anđelković KK. Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state. in Structural Chemistry. 2018;29(6):1797-1806.
doi:10.1007/s11224-018-1155-8 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Milenković, Milica R., Turel, Iztok, Gruden-Pavlović, Maja, Radanović, Dušanka D., Anđelković, Katarina K., "Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state" in Structural Chemistry, 29, no. 6 (2018):1797-1806,
https://doi.org/10.1007/s11224-018-1155-8 . .

TY  - JOUR
AU  - Chen, Juan
AU  - Stepanović, Stepan
AU  - Draksharapu, Apparao
AU  - Gruden-Pavlović, Maja
AU  - Browne, Wesley R.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2104
AB  - Non-heme (L)Fe-III and (L)Fe-III-O-Fe-III(L) complexes (L=1,1-di(pyridin-2-yl)-N,N-bis(pyridin-2-ylmethyl)-ethan-1-amine) underwent reduction under irradiation to the Fe-II state with concomitant oxidation of methanol to methanal, without the need for a secondary photosensitizer. Spectroscopic and DFT studies support a mechanism in which irradiation results in charge-transfer excitation of a Fe-III-mu-O-Fe-III complex to generate [(L)Fe-IV=O](2+) (observed transiently during irradiation in acetonitrile), and an equivalent of (L)Fe-II. Under aerobic conditions, irradiation accelerates reoxidation from the Fe-II to the Fe-III state with O-2, thus closing the cycle of methanol oxidation to methanal.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Angewandte Chemie (International Edition)
T1  - A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol
VL  - 57
IS  - 12
SP  - 3207
EP  - 3211
DO  - 10.1002/anie.201712678
ER  - 

@article{
author = "Chen, Juan and Stepanović, Stepan and Draksharapu, Apparao and Gruden-Pavlović, Maja and Browne, Wesley R.",
year = "2018",
abstract = "Non-heme (L)Fe-III and (L)Fe-III-O-Fe-III(L) complexes (L=1,1-di(pyridin-2-yl)-N,N-bis(pyridin-2-ylmethyl)-ethan-1-amine) underwent reduction under irradiation to the Fe-II state with concomitant oxidation of methanol to methanal, without the need for a secondary photosensitizer. Spectroscopic and DFT studies support a mechanism in which irradiation results in charge-transfer excitation of a Fe-III-mu-O-Fe-III complex to generate [(L)Fe-IV=O](2+) (observed transiently during irradiation in acetonitrile), and an equivalent of (L)Fe-II. Under aerobic conditions, irradiation accelerates reoxidation from the Fe-II to the Fe-III state with O-2, thus closing the cycle of methanol oxidation to methanal.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Angewandte Chemie (International Edition)",
title = "A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol",
volume = "57",
number = "12",
pages = "3207-3211",
doi = "10.1002/anie.201712678"
}

Chen, J., Stepanović, S., Draksharapu, A., Gruden-Pavlović, M.,& Browne, W. R.. (2018). A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. in Angewandte Chemie (International Edition)
Wiley-V C H Verlag Gmbh, Weinheim., 57(12), 3207-3211.
https://doi.org/10.1002/anie.201712678

Chen J, Stepanović S, Draksharapu A, Gruden-Pavlović M, Browne WR. A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. in Angewandte Chemie (International Edition). 2018;57(12):3207-3211.
doi:10.1002/anie.201712678 .

Chen, Juan, Stepanović, Stepan, Draksharapu, Apparao, Gruden-Pavlović, Maja, Browne, Wesley R., "A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol" in Angewandte Chemie (International Edition), 57, no. 12 (2018):3207-3211,
https://doi.org/10.1002/anie.201712678 . .

TY  - JOUR
AU  - Chen, Juan
AU  - Unjaroen, Duenpen
AU  - Stepanović, Stepan
AU  - van Dam, Annie
AU  - Gruden-Pavlović, Maja
AU  - Browne, Wesley R.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2131
AB  - Non-heme iron(II) complexes of pentadentate N4Py (N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine) type ligands undergo visible light-driven oxidation to their iron(III) state in the presence of O-2 without ligand degradation. Under mildly basic conditions, however, highly selective base catalyzed ligand degradation with O-2, to form a well-defined pyridyl-imine iron(II) complex and an iron(III) picolinate complex, is accelerated photochemically. Specifically, a pyridyl-CH2 moiety is lost from the ligand, yielding a potentially N4 coordinating ligand containing an imine motif. The involvement of reactive oxygen species other than O-2 is excluded; instead, deprotonation at the benzylic positions to generate an amine radical is proposed as the rate determining step. The selective nature of the transformation holds implications for efforts to increase catalyst robustness through ligand design.
PB  - Amer Chemical Soc, Washington
T2  - Inorganic Chemistry
T1  - Selective Photo-Induced Oxidation with O-2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex
VL  - 57
IS  - 8
SP  - 4510
EP  - 4515
DO  - 10.1021/acs.inorgchem.8b00187
ER  - 

@article{
author = "Chen, Juan and Unjaroen, Duenpen and Stepanović, Stepan and van Dam, Annie and Gruden-Pavlović, Maja and Browne, Wesley R.",
year = "2018",
abstract = "Non-heme iron(II) complexes of pentadentate N4Py (N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine) type ligands undergo visible light-driven oxidation to their iron(III) state in the presence of O-2 without ligand degradation. Under mildly basic conditions, however, highly selective base catalyzed ligand degradation with O-2, to form a well-defined pyridyl-imine iron(II) complex and an iron(III) picolinate complex, is accelerated photochemically. Specifically, a pyridyl-CH2 moiety is lost from the ligand, yielding a potentially N4 coordinating ligand containing an imine motif. The involvement of reactive oxygen species other than O-2 is excluded; instead, deprotonation at the benzylic positions to generate an amine radical is proposed as the rate determining step. The selective nature of the transformation holds implications for efforts to increase catalyst robustness through ligand design.",
publisher = "Amer Chemical Soc, Washington",
journal = "Inorganic Chemistry",
title = "Selective Photo-Induced Oxidation with O-2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex",
volume = "57",
number = "8",
pages = "4510-4515",
doi = "10.1021/acs.inorgchem.8b00187"
}

Chen, J., Unjaroen, D., Stepanović, S., van Dam, A., Gruden-Pavlović, M.,& Browne, W. R.. (2018). Selective Photo-Induced Oxidation with O-2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex. in Inorganic Chemistry
Amer Chemical Soc, Washington., 57(8), 4510-4515.
https://doi.org/10.1021/acs.inorgchem.8b00187

Chen J, Unjaroen D, Stepanović S, van Dam A, Gruden-Pavlović M, Browne WR. Selective Photo-Induced Oxidation with O-2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex. in Inorganic Chemistry. 2018;57(8):4510-4515.
doi:10.1021/acs.inorgchem.8b00187 .

Chen, Juan, Unjaroen, Duenpen, Stepanović, Stepan, van Dam, Annie, Gruden-Pavlović, Maja, Browne, Wesley R., "Selective Photo-Induced Oxidation with O-2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex" in Inorganic Chemistry, 57, no. 8 (2018):4510-4515,
https://doi.org/10.1021/acs.inorgchem.8b00187 . .

TY  - DATA
AU  - Chen, Juan
AU  - Unjaroen, Duenpen
AU  - Stepanović, Stepan
AU  - van Dam, Annie
AU  - Gruden-Pavlović, Maja
AU  - Browne, Wesley R.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2984
PB  - Amer Chemical Soc, Washington
T2  - Inorganic Chemistry
T1  - Supplementary material for the article: Chen, J.; Unjaroen, D.; Stepanovic, S.; Van Dam, A.; Gruden, M.; Browne, W. R. Selective  Photo-Induced Oxidation with O 2 of a Non-Heme Iron(III) Complex to a Bis(Imine Pyridyl)Iron(II) Complex. Inorganic Chemistry 2018, 57 (8), 4510–4515. https://doi.org/10.1021/acs.inorgchem.8b00187
UR  - https://hdl.handle.net/21.15107/rcub_cherry_2984
ER  - 

@misc{
author = "Chen, Juan and Unjaroen, Duenpen and Stepanović, Stepan and van Dam, Annie and Gruden-Pavlović, Maja and Browne, Wesley R.",
year = "2018",
publisher = "Amer Chemical Soc, Washington",
journal = "Inorganic Chemistry",
title = "Supplementary material for the article: Chen, J.; Unjaroen, D.; Stepanovic, S.; Van Dam, A.; Gruden, M.; Browne, W. R. Selective  Photo-Induced Oxidation with O 2 of a Non-Heme Iron(III) Complex to a Bis(Imine Pyridyl)Iron(II) Complex. Inorganic Chemistry 2018, 57 (8), 4510–4515. https://doi.org/10.1021/acs.inorgchem.8b00187",
url = "https://hdl.handle.net/21.15107/rcub_cherry_2984"
}

Chen, J., Unjaroen, D., Stepanović, S., van Dam, A., Gruden-Pavlović, M.,& Browne, W. R.. (2018). Supplementary material for the article: Chen, J.; Unjaroen, D.; Stepanovic, S.; Van Dam, A.; Gruden, M.; Browne, W. R. Selective  Photo-Induced Oxidation with O 2 of a Non-Heme Iron(III) Complex to a Bis(Imine Pyridyl)Iron(II) Complex. Inorganic Chemistry 2018, 57 (8), 4510–4515. https://doi.org/10.1021/acs.inorgchem.8b00187. in Inorganic Chemistry
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_2984

Chen J, Unjaroen D, Stepanović S, van Dam A, Gruden-Pavlović M, Browne WR. Supplementary material for the article: Chen, J.; Unjaroen, D.; Stepanovic, S.; Van Dam, A.; Gruden, M.; Browne, W. R. Selective  Photo-Induced Oxidation with O 2 of a Non-Heme Iron(III) Complex to a Bis(Imine Pyridyl)Iron(II) Complex. Inorganic Chemistry 2018, 57 (8), 4510–4515. https://doi.org/10.1021/acs.inorgchem.8b00187. in Inorganic Chemistry. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_2984 .

Chen, Juan, Unjaroen, Duenpen, Stepanović, Stepan, van Dam, Annie, Gruden-Pavlović, Maja, Browne, Wesley R., "Supplementary material for the article: Chen, J.; Unjaroen, D.; Stepanovic, S.; Van Dam, A.; Gruden, M.; Browne, W. R. Selective  Photo-Induced Oxidation with O 2 of a Non-Heme Iron(III) Complex to a Bis(Imine Pyridyl)Iron(II) Complex. Inorganic Chemistry 2018, 57 (8), 4510–4515. https://doi.org/10.1021/acs.inorgchem.8b00187" in Inorganic Chemistry (2018),
https://hdl.handle.net/21.15107/rcub_cherry_2984 .

TY  - DATA
AU  - Chen, Juan
AU  - Stepanović, Stepan
AU  - Draksharapu, Apparao
AU  - Gruden-Pavlović, Maja
AU  - Browne, Wesley R.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3148
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Angewandte Chemie (International Edition)
T1  - Supplementary material for the article: Chen, J.; Stepanovic, S.; Draksharapu, A.; Gruden, M.; Browne, W. R. A Non-Heme Iron  Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. Angewandte Chemie -  International Edition 2018, 57 (12), 3207–3211. https://doi.org/10.1002/anie.201712678
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3148
ER  - 

@misc{
author = "Chen, Juan and Stepanović, Stepan and Draksharapu, Apparao and Gruden-Pavlović, Maja and Browne, Wesley R.",
year = "2018",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Angewandte Chemie (International Edition)",
title = "Supplementary material for the article: Chen, J.; Stepanovic, S.; Draksharapu, A.; Gruden, M.; Browne, W. R. A Non-Heme Iron  Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. Angewandte Chemie -  International Edition 2018, 57 (12), 3207–3211. https://doi.org/10.1002/anie.201712678",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3148"
}

Chen, J., Stepanović, S., Draksharapu, A., Gruden-Pavlović, M.,& Browne, W. R.. (2018). Supplementary material for the article: Chen, J.; Stepanovic, S.; Draksharapu, A.; Gruden, M.; Browne, W. R. A Non-Heme Iron  Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. Angewandte Chemie -  International Edition 2018, 57 (12), 3207–3211. https://doi.org/10.1002/anie.201712678. in Angewandte Chemie (International Edition)
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3148

Chen J, Stepanović S, Draksharapu A, Gruden-Pavlović M, Browne WR. Supplementary material for the article: Chen, J.; Stepanovic, S.; Draksharapu, A.; Gruden, M.; Browne, W. R. A Non-Heme Iron  Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. Angewandte Chemie -  International Edition 2018, 57 (12), 3207–3211. https://doi.org/10.1002/anie.201712678. in Angewandte Chemie (International Edition). 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3148 .

Chen, Juan, Stepanović, Stepan, Draksharapu, Apparao, Gruden-Pavlović, Maja, Browne, Wesley R., "Supplementary material for the article: Chen, J.; Stepanovic, S.; Draksharapu, A.; Gruden, M.; Browne, W. R. A Non-Heme Iron  Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. Angewandte Chemie -  International Edition 2018, 57 (12), 3207–3211. https://doi.org/10.1002/anie.201712678" in Angewandte Chemie (International Edition) (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3148 .

TY  - DATA
AU  - Gruden-Pavlović, Maja
AU  - Anđelković, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3210
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3210
ER  - 

@misc{
author = "Gruden-Pavlović, Maja and Anđelković, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3210"
}

Gruden-Pavlović, M., Anđelković, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866. in Journal of Computational Chemistry
Wiley, Hoboken..
https://hdl.handle.net/21.15107/rcub_cherry_3210

Gruden-Pavlović M, Anđelković L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866. in Journal of Computational Chemistry. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3210 .

Gruden-Pavlović, Maja, Anđelković, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Supplementary material for the article:  Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866" in Journal of Computational Chemistry (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3210 .

TY  - DATA
AU  - Stepanović, Stepan
AU  - Angelone, D.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2981
PB  - Royal Soc Chemistry, Cambridge
T2  - Organic and Biomolecular Chemistry
T1  - Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b
UR  - https://hdl.handle.net/21.15107/rcub_cherry_2981
ER  - 

@misc{
author = "Stepanović, Stepan and Angelone, D. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2017",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Organic and Biomolecular Chemistry",
title = "Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b",
url = "https://hdl.handle.net/21.15107/rcub_cherry_2981"
}

Stepanović, S., Angelone, D., Gruden-Pavlović, M.,& Swart, M.. (2017). Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b. in Organic and Biomolecular Chemistry
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_2981

Stepanović S, Angelone D, Gruden-Pavlović M, Swart M. Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b. in Organic and Biomolecular Chemistry. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_2981 .

Stepanović, Stepan, Angelone, D., Gruden-Pavlović, Maja, Swart, Marcel, "Supplementary data for article: Stepanovic, S.; Angelone, D.; Gruden-Pavlović, M.; Swart, M. The Role of Spin States in the Catalytic Mechanism of the Intra- and Extradiol Cleavage of Catechols by O-2. Organic and Biomolecular Chemistry 2017, 15 (37), 7860–7868.  https://doi.org/10.1039/c7ob01814b" in Organic and Biomolecular Chemistry (2017),
https://hdl.handle.net/21.15107/rcub_cherry_2981 .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Anđeklović, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2504
AB  - Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
VL  - 38
IS  - 25
SP  - 2171
EP  - 2185
DO  - 10.1002/jcc.24866
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Anđeklović, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
abstract = "Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules",
volume = "38",
number = "25",
pages = "2171-2185",
doi = "10.1002/jcc.24866"
}

Gruden-Pavlović, M., Anđeklović, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry
Wiley, Hoboken., 38(25), 2171-2185.
https://doi.org/10.1002/jcc.24866

Gruden-Pavlović M, Anđeklović L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry. 2017;38(25):2171-2185.
doi:10.1002/jcc.24866 .

Gruden-Pavlović, Maja, Anđeklović, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" in Journal of Computational Chemistry, 38, no. 25 (2017):2171-2185,
https://doi.org/10.1002/jcc.24866 . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Angelone, D.
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2536
AB  - Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.
PB  - Royal Soc Chemistry, Cambridge
T2  - Organic and Biomolecular Chemistry
T1  - The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2
VL  - 15
IS  - 37
SP  - 7860
EP  - 7868
DO  - 10.1039/c7ob01814b
ER  - 

@article{
author = "Stepanović, Stepan and Angelone, D. and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2017",
abstract = "Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Organic and Biomolecular Chemistry",
title = "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2",
volume = "15",
number = "37",
pages = "7860-7868",
doi = "10.1039/c7ob01814b"
}

Stepanović, S., Angelone, D., Gruden-Pavlović, M.,& Swart, M.. (2017). The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic and Biomolecular Chemistry
Royal Soc Chemistry, Cambridge., 15(37), 7860-7868.
https://doi.org/10.1039/c7ob01814b

Stepanović S, Angelone D, Gruden-Pavlović M, Swart M. The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic and Biomolecular Chemistry. 2017;15(37):7860-7868.
doi:10.1039/c7ob01814b .

Stepanović, Stepan, Angelone, D., Gruden-Pavlović, Maja, Swart, Marcel, "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2" in Organic and Biomolecular Chemistry, 15, no. 37 (2017):7860-7868,
https://doi.org/10.1039/c7ob01814b . .

TY  - DATA
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3607
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3607
ER  - 

@misc{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden-Pavlović, Maja",
year = "2016",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3607"
}

Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden-Pavlović, M.. (2016). Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3607

Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden-Pavlović M. Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j. in Physical Chemistry Chemical Physics. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3607 .

Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden-Pavlović, Maja, "Supplementary data for the article: Andjelković, L.; Stepanović, S.; Vlahović, F.; Zlatar, M.; Gruden, M. Resolving the Origin of the Multimode Jahn-Teller Effect in Metallophthalocyanines. Physical Chemistry Chemical Physics 2016, 18 (42), 29122–29130. https://doi.org/10.1039/c6cp03859j" in Physical Chemistry Chemical Physics (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3607 .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2344
AB  - A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
VL  - 18
IS  - 42
SP  - 29122
EP  - 29130
DO  - 10.1039/c6cp03859j
ER  - 

@article{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden-Pavlović, Maja",
year = "2016",
abstract = "A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines",
volume = "18",
number = "42",
pages = "29122-29130",
doi = "10.1039/c6cp03859j"
}

Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden-Pavlović, M.. (2016). Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(42), 29122-29130.
https://doi.org/10.1039/c6cp03859j

Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden-Pavlović M. Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics. 2016;18(42):29122-29130.
doi:10.1039/c6cp03859j .

Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden-Pavlović, Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" in Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130,
https://doi.org/10.1039/c6cp03859j . .

TY  - JOUR
AU  - Ajdačić, Vladimir
AU  - Stepanović, Stepan
AU  - Zlatović, Mario
AU  - Gruden-Pavlović, Maja
AU  - Opsenica, Igor
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2361
AB  - The decarbonylative dibromination of 2-thiophenecarboxaldehyde derivatives with bromine under mild conditions is developed. The mechanism for the decarbonylation is investigated by experimental and instrumental techniques and is extended by a computational study. Alongside removal of the formyl group, this method enables functionalization of the starting compounds in a single reaction step, which can be further exploited for the synthesis of 2,5-diaryl-3-bromothiophenes and 2,3,5-triarylthiophenes.
PB  - Georg Thieme Verlag Kg, Stuttgart
T2  - Synthesis, Stuttgart
T1  - Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine
VL  - 48
IS  - 24
SP  - 4423
EP  - 4430
DO  - 10.1055/s-0035-1562615
ER  - 

@article{
author = "Ajdačić, Vladimir and Stepanović, Stepan and Zlatović, Mario and Gruden-Pavlović, Maja and Opsenica, Igor",
year = "2016",
abstract = "The decarbonylative dibromination of 2-thiophenecarboxaldehyde derivatives with bromine under mild conditions is developed. The mechanism for the decarbonylation is investigated by experimental and instrumental techniques and is extended by a computational study. Alongside removal of the formyl group, this method enables functionalization of the starting compounds in a single reaction step, which can be further exploited for the synthesis of 2,5-diaryl-3-bromothiophenes and 2,3,5-triarylthiophenes.",
publisher = "Georg Thieme Verlag Kg, Stuttgart",
journal = "Synthesis, Stuttgart",
title = "Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine",
volume = "48",
number = "24",
pages = "4423-4430",
doi = "10.1055/s-0035-1562615"
}

Ajdačić, V., Stepanović, S., Zlatović, M., Gruden-Pavlović, M.,& Opsenica, I.. (2016). Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine. in Synthesis, Stuttgart
Georg Thieme Verlag Kg, Stuttgart., 48(24), 4423-4430.
https://doi.org/10.1055/s-0035-1562615

Ajdačić V, Stepanović S, Zlatović M, Gruden-Pavlović M, Opsenica I. Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine. in Synthesis, Stuttgart. 2016;48(24):4423-4430.
doi:10.1055/s-0035-1562615 .

Ajdačić, Vladimir, Stepanović, Stepan, Zlatović, Mario, Gruden-Pavlović, Maja, Opsenica, Igor, "Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine" in Synthesis, Stuttgart, 48, no. 24 (2016):4423-4430,
https://doi.org/10.1055/s-0035-1562615 . .

TY  - DATA
AU  - Ajdačić, Vladimir
AU  - Stepanović, Stepan
AU  - Zlatović, Mario
AU  - Gruden-Pavlović, Maja
AU  - Opsenica, Igor
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3435
PB  - Georg Thieme Verlag Kg, Stuttgart
T2  - Synthesis, Stuttgart
T1  - Supplementary material for the article: Ajdačić, V.; Stepanović, S.; Zlatović, M.; Gruden, M.; Opsenica, I. M. Decarbonylative Dibromination of 5-Phenylthiophene-2-Carbaldehyde with Bromine. Synthesis (Germany) 2016, 48 (24), 4423–4430. https://doi.org/10.1055/s-0035-1562615
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3435
ER  - 

@misc{
author = "Ajdačić, Vladimir and Stepanović, Stepan and Zlatović, Mario and Gruden-Pavlović, Maja and Opsenica, Igor",
year = "2016",
publisher = "Georg Thieme Verlag Kg, Stuttgart",
journal = "Synthesis, Stuttgart",
title = "Supplementary material for the article: Ajdačić, V.; Stepanović, S.; Zlatović, M.; Gruden, M.; Opsenica, I. M. Decarbonylative Dibromination of 5-Phenylthiophene-2-Carbaldehyde with Bromine. Synthesis (Germany) 2016, 48 (24), 4423–4430. https://doi.org/10.1055/s-0035-1562615",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3435"
}

Ajdačić, V., Stepanović, S., Zlatović, M., Gruden-Pavlović, M.,& Opsenica, I.. (2016). Supplementary material for the article: Ajdačić, V.; Stepanović, S.; Zlatović, M.; Gruden, M.; Opsenica, I. M. Decarbonylative Dibromination of 5-Phenylthiophene-2-Carbaldehyde with Bromine. Synthesis (Germany) 2016, 48 (24), 4423–4430. https://doi.org/10.1055/s-0035-1562615. in Synthesis, Stuttgart
Georg Thieme Verlag Kg, Stuttgart..
https://hdl.handle.net/21.15107/rcub_cherry_3435

Ajdačić V, Stepanović S, Zlatović M, Gruden-Pavlović M, Opsenica I. Supplementary material for the article: Ajdačić, V.; Stepanović, S.; Zlatović, M.; Gruden, M.; Opsenica, I. M. Decarbonylative Dibromination of 5-Phenylthiophene-2-Carbaldehyde with Bromine. Synthesis (Germany) 2016, 48 (24), 4423–4430. https://doi.org/10.1055/s-0035-1562615. in Synthesis, Stuttgart. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3435 .

Ajdačić, Vladimir, Stepanović, Stepan, Zlatović, Mario, Gruden-Pavlović, Maja, Opsenica, Igor, "Supplementary material for the article: Ajdačić, V.; Stepanović, S.; Zlatović, M.; Gruden, M.; Opsenica, I. M. Decarbonylative Dibromination of 5-Phenylthiophene-2-Carbaldehyde with Bromine. Synthesis (Germany) 2016, 48 (24), 4423–4430. https://doi.org/10.1055/s-0035-1562615" in Synthesis, Stuttgart (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3435 .

TY  - JOUR
AU  - Popović-Djordjević, Jelena
AU  - Stepanović, Stepan
AU  - Došen-Mićović, Ljiljana
AU  - Ivanović, Evica R.
AU  - Ivanović, Milovan
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/115
AB  - It was found that NaH suspension in DMSO was highly activated when reacted with an alcohol. The in situ generated NaH/alkoxide mixture permitted very rapid and complete deprotonation and acylation of various cyclic ketones with alkyl carbonates at ambient temperature. Activated NaH/alkoxide in DMSO is particularly effective in Dieckmann condensations, where it affords 5- and 6-membered carbocyclic or N-containing heterocyclic β-keto esters in high yields. A heterocyclic Dieckmann condensation was performed on a molar scale, demonstrating the scalability of the procedure. Besides, DMSO is non-toxic, relatively inexpensive and environmentally benign solvent. © 2016 The Author(s). Published by Taylor & Francis.
T2  - Green Chemistry Letters and Reviews
T1  - High-yielding method for preparation of carbocyclic or N-containing heterocyclic β-keto esters using in situ activated sodium hydride in dimethyl sulphoxide
VL  - 9
IS  - 1
SP  - 61
EP  - 68
DO  - 10.1080/17518253.2016.1145744
ER  - 

@article{
author = "Popović-Djordjević, Jelena and Stepanović, Stepan and Došen-Mićović, Ljiljana and Ivanović, Evica R. and Ivanović, Milovan",
year = "2016",
abstract = "It was found that NaH suspension in DMSO was highly activated when reacted with an alcohol. The in situ generated NaH/alkoxide mixture permitted very rapid and complete deprotonation and acylation of various cyclic ketones with alkyl carbonates at ambient temperature. Activated NaH/alkoxide in DMSO is particularly effective in Dieckmann condensations, where it affords 5- and 6-membered carbocyclic or N-containing heterocyclic β-keto esters in high yields. A heterocyclic Dieckmann condensation was performed on a molar scale, demonstrating the scalability of the procedure. Besides, DMSO is non-toxic, relatively inexpensive and environmentally benign solvent. © 2016 The Author(s). Published by Taylor & Francis.",
journal = "Green Chemistry Letters and Reviews",
title = "High-yielding method for preparation of carbocyclic or N-containing heterocyclic β-keto esters using in situ activated sodium hydride in dimethyl sulphoxide",
volume = "9",
number = "1",
pages = "61-68",
doi = "10.1080/17518253.2016.1145744"
}

Popović-Djordjević, J., Stepanović, S., Došen-Mićović, L., Ivanović, E. R.,& Ivanović, M.. (2016). High-yielding method for preparation of carbocyclic or N-containing heterocyclic β-keto esters using in situ activated sodium hydride in dimethyl sulphoxide. in Green Chemistry Letters and Reviews, 9(1), 61-68.
https://doi.org/10.1080/17518253.2016.1145744

Popović-Djordjević J, Stepanović S, Došen-Mićović L, Ivanović ER, Ivanović M. High-yielding method for preparation of carbocyclic or N-containing heterocyclic β-keto esters using in situ activated sodium hydride in dimethyl sulphoxide. in Green Chemistry Letters and Reviews. 2016;9(1):61-68.
doi:10.1080/17518253.2016.1145744 .

Popović-Djordjević, Jelena, Stepanović, Stepan, Došen-Mićović, Ljiljana, Ivanović, Evica R., Ivanović, Milovan, "High-yielding method for preparation of carbocyclic or N-containing heterocyclic β-keto esters using in situ activated sodium hydride in dimethyl sulphoxide" in Green Chemistry Letters and Reviews, 9, no. 1 (2016):61-68,
https://doi.org/10.1080/17518253.2016.1145744 . .

TY  - JOUR
AU  - Popović-Djordjević, Jelena
AU  - Stepanović, Stepan
AU  - Došen-Mićović, Ljiljana
AU  - Ivanović, Evica R.
AU  - Ivanović, Milovan
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3522
T2  - Green Chemistry Letters and Reviews
T1  - Supplementary data for the article: Popović-Djordjević, J.; Stepanović, S.; Došen-Mićović, L.; Ivanović, E.; Ivanović, M. D. High-Yielding Method for Preparation of Carbocyclic or N-Containing Heterocyclic β-Keto Esters Using in Situ Activated Sodium Hydride in Dimethyl Sulphoxide. Green Chemistry Letters and Reviews 2016, 9 (1), 61–68. https://doi.org/10.1080/17518253.2016.1145744
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3522
ER  - 

@article{
author = "Popović-Djordjević, Jelena and Stepanović, Stepan and Došen-Mićović, Ljiljana and Ivanović, Evica R. and Ivanović, Milovan",
year = "2016",
journal = "Green Chemistry Letters and Reviews",
title = "Supplementary data for the article: Popović-Djordjević, J.; Stepanović, S.; Došen-Mićović, L.; Ivanović, E.; Ivanović, M. D. High-Yielding Method for Preparation of Carbocyclic or N-Containing Heterocyclic β-Keto Esters Using in Situ Activated Sodium Hydride in Dimethyl Sulphoxide. Green Chemistry Letters and Reviews 2016, 9 (1), 61–68. https://doi.org/10.1080/17518253.2016.1145744",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3522"
}

Popović-Djordjević, J., Stepanović, S., Došen-Mićović, L., Ivanović, E. R.,& Ivanović, M.. (2016). Supplementary data for the article: Popović-Djordjević, J.; Stepanović, S.; Došen-Mićović, L.; Ivanović, E.; Ivanović, M. D. High-Yielding Method for Preparation of Carbocyclic or N-Containing Heterocyclic β-Keto Esters Using in Situ Activated Sodium Hydride in Dimethyl Sulphoxide. Green Chemistry Letters and Reviews 2016, 9 (1), 61–68. https://doi.org/10.1080/17518253.2016.1145744. in Green Chemistry Letters and Reviews.
https://hdl.handle.net/21.15107/rcub_cherry_3522

Popović-Djordjević J, Stepanović S, Došen-Mićović L, Ivanović ER, Ivanović M. Supplementary data for the article: Popović-Djordjević, J.; Stepanović, S.; Došen-Mićović, L.; Ivanović, E.; Ivanović, M. D. High-Yielding Method for Preparation of Carbocyclic or N-Containing Heterocyclic β-Keto Esters Using in Situ Activated Sodium Hydride in Dimethyl Sulphoxide. Green Chemistry Letters and Reviews 2016, 9 (1), 61–68. https://doi.org/10.1080/17518253.2016.1145744. in Green Chemistry Letters and Reviews. 2016;.
https://hdl.handle.net/21.15107/rcub_cherry_3522 .

Popović-Djordjević, Jelena, Stepanović, Stepan, Došen-Mićović, Ljiljana, Ivanović, Evica R., Ivanović, Milovan, "Supplementary data for the article: Popović-Djordjević, J.; Stepanović, S.; Došen-Mićović, L.; Ivanović, E.; Ivanović, M. D. High-Yielding Method for Preparation of Carbocyclic or N-Containing Heterocyclic β-Keto Esters Using in Situ Activated Sodium Hydride in Dimethyl Sulphoxide. Green Chemistry Letters and Reviews 2016, 9 (1), 61–68. https://doi.org/10.1080/17518253.2016.1145744" in Green Chemistry Letters and Reviews (2016),
https://hdl.handle.net/21.15107/rcub_cherry_3522 .

TY  - JOUR
AU  - Fitzpatrick, Anthony J.
AU  - Stepanović, Stepan
AU  - Mueller-Bunz, Helge
AU  - Gruden-Pavlović, Maja
AU  - Garcia-Fernandez, Pablo
AU  - Morgan, Grace G.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1912
AB  - Magnetic, structural and computational data of four complex salts with the same mononuclear high spin octahedral Mn(III) complex cation are reported. The manifestation of Jahn-Teller-like distortions in the Mn(III) cation is dependent on the nature of the charge-balancing anion, with small anions yielding a planar elongation and large anions freezing out a preferential axial elongation along one of the amine-Mn-imine directions within that same plane. Modulation of the lattice by changing the charge balancing anion results in mixing of the orbital symmetry due to vibrational perturbation.
PB  - Royal Soc Chemistry, Cambridge
T2  - Dalton Transactions
T1  - Challenges in assignment of orbital populations in a high spin manganese(III) complex
VL  - 45
IS  - 15
SP  - 6702
EP  - 6708
DO  - 10.1039/c5dt03914b
ER  - 

@article{
author = "Fitzpatrick, Anthony J. and Stepanović, Stepan and Mueller-Bunz, Helge and Gruden-Pavlović, Maja and Garcia-Fernandez, Pablo and Morgan, Grace G.",
year = "2016",
abstract = "Magnetic, structural and computational data of four complex salts with the same mononuclear high spin octahedral Mn(III) complex cation are reported. The manifestation of Jahn-Teller-like distortions in the Mn(III) cation is dependent on the nature of the charge-balancing anion, with small anions yielding a planar elongation and large anions freezing out a preferential axial elongation along one of the amine-Mn-imine directions within that same plane. Modulation of the lattice by changing the charge balancing anion results in mixing of the orbital symmetry due to vibrational perturbation.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Dalton Transactions",
title = "Challenges in assignment of orbital populations in a high spin manganese(III) complex",
volume = "45",
number = "15",
pages = "6702-6708",
doi = "10.1039/c5dt03914b"
}

Fitzpatrick, A. J., Stepanović, S., Mueller-Bunz, H., Gruden-Pavlović, M., Garcia-Fernandez, P.,& Morgan, G. G.. (2016). Challenges in assignment of orbital populations in a high spin manganese(III) complex. in Dalton Transactions
Royal Soc Chemistry, Cambridge., 45(15), 6702-6708.
https://doi.org/10.1039/c5dt03914b

Fitzpatrick AJ, Stepanović S, Mueller-Bunz H, Gruden-Pavlović M, Garcia-Fernandez P, Morgan GG. Challenges in assignment of orbital populations in a high spin manganese(III) complex. in Dalton Transactions. 2016;45(15):6702-6708.
doi:10.1039/c5dt03914b .

Fitzpatrick, Anthony J., Stepanović, Stepan, Mueller-Bunz, Helge, Gruden-Pavlović, Maja, Garcia-Fernandez, Pablo, Morgan, Grace G., "Challenges in assignment of orbital populations in a high spin manganese(III) complex" in Dalton Transactions, 45, no. 15 (2016):6702-6708,
https://doi.org/10.1039/c5dt03914b . .

TY  - JOUR
AU  - Adhikary, Jaydeep
AU  - Chakraborty, Aratrika
AU  - Dasgupta, Sanchari
AU  - Chattopadhyay, Shyamal Kumar
AU  - Kruszynski, Rafal
AU  - Trzesowska-Kruszynska, Agata
AU  - Stepanović, Stepan
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
AU  - Das, Debasis
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2294
AB  - Three new mononuclear manganese(II) complexes, namely [Mn(HL)(2)]center dot 2ClO(4) (1), [Mn(HL)(N(CN)(2)) (H2O)(2)]center dot ClO4 (2) and [Mn(HL)(SCN)(2)] (3) [LH = 4-tert-butyl-2,6-bis-[(2-pyridin-2-yl-ethylimino)-methyl]-phenol], have been synthesized and structurally characterized. An "end-off" compartmental ligand (LH) possesses two symmetrical compartments with N2O binding sites but accommodates only one manganese atom instead of two due to the protonation of the imine nitrogen of one compartment. Although all three complexes are mononuclear, complex 1 is unique as it has a 1 : 2 metal to ligand stoichiometry. The catalytic promiscuity of complexes 1-3 in terms of two different bio-relevant catalytic activities namely catecholase and phenoxazinone synthase has been thoroughly investigated. EPR and cyclic voltametric studies reveal that radical formation rather than metal centered redox participation is responsible for their catecholase-like and phenoxazinone synthase-like catalytic activity. A computational approach suggests that imine bond bound radical generation rather than phenoxo radical formation is most likely responsible for the oxidizing properties of the complexes.
PB  - Royal Soc Chemistry, Cambridge
T2  - Dalton Transactions
T1  - Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity
VL  - 45
IS  - 31
SP  - 12409
EP  - 12422
DO  - 10.1039/c6dt00625f
ER  - 

@article{
author = "Adhikary, Jaydeep and Chakraborty, Aratrika and Dasgupta, Sanchari and Chattopadhyay, Shyamal Kumar and Kruszynski, Rafal and Trzesowska-Kruszynska, Agata and Stepanović, Stepan and Gruden-Pavlović, Maja and Swart, Marcel and Das, Debasis",
year = "2016",
abstract = "Three new mononuclear manganese(II) complexes, namely [Mn(HL)(2)]center dot 2ClO(4) (1), [Mn(HL)(N(CN)(2)) (H2O)(2)]center dot ClO4 (2) and [Mn(HL)(SCN)(2)] (3) [LH = 4-tert-butyl-2,6-bis-[(2-pyridin-2-yl-ethylimino)-methyl]-phenol], have been synthesized and structurally characterized. An "end-off" compartmental ligand (LH) possesses two symmetrical compartments with N2O binding sites but accommodates only one manganese atom instead of two due to the protonation of the imine nitrogen of one compartment. Although all three complexes are mononuclear, complex 1 is unique as it has a 1 : 2 metal to ligand stoichiometry. The catalytic promiscuity of complexes 1-3 in terms of two different bio-relevant catalytic activities namely catecholase and phenoxazinone synthase has been thoroughly investigated. EPR and cyclic voltametric studies reveal that radical formation rather than metal centered redox participation is responsible for their catecholase-like and phenoxazinone synthase-like catalytic activity. A computational approach suggests that imine bond bound radical generation rather than phenoxo radical formation is most likely responsible for the oxidizing properties of the complexes.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Dalton Transactions",
title = "Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity",
volume = "45",
number = "31",
pages = "12409-12422",
doi = "10.1039/c6dt00625f"
}

Adhikary, J., Chakraborty, A., Dasgupta, S., Chattopadhyay, S. K., Kruszynski, R., Trzesowska-Kruszynska, A., Stepanović, S., Gruden-Pavlović, M., Swart, M.,& Das, D.. (2016). Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity. in Dalton Transactions
Royal Soc Chemistry, Cambridge., 45(31), 12409-12422.
https://doi.org/10.1039/c6dt00625f

Adhikary J, Chakraborty A, Dasgupta S, Chattopadhyay SK, Kruszynski R, Trzesowska-Kruszynska A, Stepanović S, Gruden-Pavlović M, Swart M, Das D. Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity. in Dalton Transactions. 2016;45(31):12409-12422.
doi:10.1039/c6dt00625f .

Adhikary, Jaydeep, Chakraborty, Aratrika, Dasgupta, Sanchari, Chattopadhyay, Shyamal Kumar, Kruszynski, Rafal, Trzesowska-Kruszynska, Agata, Stepanović, Stepan, Gruden-Pavlović, Maja, Swart, Marcel, Das, Debasis, "Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity" in Dalton Transactions, 45, no. 31 (2016):12409-12422,
https://doi.org/10.1039/c6dt00625f . .