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HPC-Europa2 Transnational Access program of the European Union

Authors

Publications

Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j

Zlatar, Matija; Gruden-Pavlović, Maja; Gueell, Mireia; Swart, Marcel

(Royal Soc Chemistry, Cambridge, 2013) 

TY  - DATA
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3475
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3475
ER  - 
@misc{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Gueell, Mireia and Swart, Marcel",
year = "2013",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3475"
}
Zlatar, M., Gruden-Pavlović, M., Gueell, M.,& Swart, M.. (2013). Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3475
Zlatar M, Gruden-Pavlović M, Gueell M, Swart M. Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j. in Physical Chemistry Chemical Physics. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3475 .
Zlatar, Matija, Gruden-Pavlović, Maja, Gueell, Mireia, Swart, Marcel, "Supplementary data for article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. Computational Study of the Spin-State Energies and UV-Vis Spectra of Bis(1,4,7-Triazacyclononane) Complexes of Some First-Row Transition Metal Cations. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. https://doi.org/10.1039/c2cp43735j" in Physical Chemistry Chemical Physics (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3475 .

Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations

Zlatar, Matija; Gruden-Pavlović, Maja; Gueell, Mireia; Swart, Marcel

(Royal Soc Chemistry, Cambridge, 2013) 

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3474
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 
@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Gueell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}
Zlatar, M., Gruden-Pavlović, M., Gueell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j
Zlatar M, Gruden-Pavlović M, Gueell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .
Zlatar, Matija, Gruden-Pavlović, Maja, Gueell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .
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17
16
17
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Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations

Zlatar, Matija; Gruden-Pavlović, Maja; Gueell, Mireia; Swart, Marcel

(Royal Soc Chemistry, Cambridge, 2013) 

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Gueell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1631
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 
@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Gueell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}
Zlatar, M., Gruden-Pavlović, M., Gueell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j
Zlatar M, Gruden-Pavlović M, Gueell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .
Zlatar, Matija, Gruden-Pavlović, Maja, Gueell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .
2
17
16
17
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