TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Dohm, Sebastian
AU  - Hansen, Andreas
AU  - Djukic, Jean-Pierre
AU  - Zarić, Snežana D.
AU  - Grimme, Stefan
PY  - 2017
UR  - https://akcongress.com/jtacc
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6364
AB  - The London forces [1–3], or dispersion, are omnipresent in the nature. It constitutes an important part of the energy contribution to the stabilization of the tertiary structure of peptides, other natural polymers and the spontaneous coalescence of atomic aggregates or apolar molecules. The specifi city of the force of London is that it acts at long distances and it is always attractive, and it is therefore effective intramolecularly and determines in many situations the conformational behaviour of organic molecules and organometallics as well. It plays an essential role in chiral recognition and discrimination processes.
The understanding of certain still unknown aspects of the chemical bond is made possible by new theoretical tools, particularly static DFT-D or DFT methods corrected for Dispersion. These allow to account for in a physically relevant way the effects of dispersion at medium and long distance [4]. For the further assessing the accuracy of static DFT-D calculations providing a referential of experimental data was found essential.
It has been shown that ITC techniques can provide reliable reaction enthalpy ΔHr, Gibbs free energy of reaction ΔGr and reaction entropy ΔSr as well [5]. Some recent studies showed good agreement between experimental and theoretical results [6–8]. This study will shed some light on the thermochemistry of the reactions in solution by preforming ITC experiments in chlorobenzene, from one side, and static DFT-D calculations at different levels of theory, from another side (Fig. 1). By comparison of obtained results one could conclude on the
excellent agreement between experimental and theoretical data, which could be promising for the further development and application of static DFT-D computational methods. As examples, the results of various organometallic reactions will be presented in some details [9].
T2  - 1st Journal of Thermal Analysis and Caliometry Conference and 6th V4 (Joint Chech-Hungarian-Polish-Slovakian) Thermoanalytical Conference, Book of Abstracts, June 6-9, 2017, Budapest, Hungary
T1  - Benchmarking to DFT-d calculations by ITC experimental data
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6364
ER  - 

@article{
author = "Milovanović, Milan R. and Dohm, Sebastian and Hansen, Andreas and Djukic, Jean-Pierre and Zarić, Snežana D. and Grimme, Stefan",
year = "2017",
abstract = "The London forces [1–3], or dispersion, are omnipresent in the nature. It constitutes an important part of the energy contribution to the stabilization of the tertiary structure of peptides, other natural polymers and the spontaneous coalescence of atomic aggregates or apolar molecules. The specifi city of the force of London is that it acts at long distances and it is always attractive, and it is therefore effective intramolecularly and determines in many situations the conformational behaviour of organic molecules and organometallics as well. It plays an essential role in chiral recognition and discrimination processes.
The understanding of certain still unknown aspects of the chemical bond is made possible by new theoretical tools, particularly static DFT-D or DFT methods corrected for Dispersion. These allow to account for in a physically relevant way the effects of dispersion at medium and long distance [4]. For the further assessing the accuracy of static DFT-D calculations providing a referential of experimental data was found essential.
It has been shown that ITC techniques can provide reliable reaction enthalpy ΔHr, Gibbs free energy of reaction ΔGr and reaction entropy ΔSr as well [5]. Some recent studies showed good agreement between experimental and theoretical results [6–8]. This study will shed some light on the thermochemistry of the reactions in solution by preforming ITC experiments in chlorobenzene, from one side, and static DFT-D calculations at different levels of theory, from another side (Fig. 1). By comparison of obtained results one could conclude on the
excellent agreement between experimental and theoretical data, which could be promising for the further development and application of static DFT-D computational methods. As examples, the results of various organometallic reactions will be presented in some details [9].",
journal = "1st Journal of Thermal Analysis and Caliometry Conference and 6th V4 (Joint Chech-Hungarian-Polish-Slovakian) Thermoanalytical Conference, Book of Abstracts, June 6-9, 2017, Budapest, Hungary",
title = "Benchmarking to DFT-d calculations by ITC experimental data",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6364"
}

Milovanović, M. R., Dohm, S., Hansen, A., Djukic, J., Zarić, S. D.,& Grimme, S.. (2017). Benchmarking to DFT-d calculations by ITC experimental data. in 1st Journal of Thermal Analysis and Caliometry Conference and 6th V4 (Joint Chech-Hungarian-Polish-Slovakian) Thermoanalytical Conference, Book of Abstracts, June 6-9, 2017, Budapest, Hungary.
https://hdl.handle.net/21.15107/rcub_cherry_6364

Milovanović MR, Dohm S, Hansen A, Djukic J, Zarić SD, Grimme S. Benchmarking to DFT-d calculations by ITC experimental data. in 1st Journal of Thermal Analysis and Caliometry Conference and 6th V4 (Joint Chech-Hungarian-Polish-Slovakian) Thermoanalytical Conference, Book of Abstracts, June 6-9, 2017, Budapest, Hungary. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_6364 .

Milovanović, Milan R., Dohm, Sebastian, Hansen, Andreas, Djukic, Jean-Pierre, Zarić, Snežana D., Grimme, Stefan, "Benchmarking to DFT-d calculations by ITC experimental data" in 1st Journal of Thermal Analysis and Caliometry Conference and 6th V4 (Joint Chech-Hungarian-Polish-Slovakian) Thermoanalytical Conference, Book of Abstracts, June 6-9, 2017, Budapest, Hungary (2017),
https://hdl.handle.net/21.15107/rcub_cherry_6364 .

TY  - CHAP
AU  - Petrović, Predrag
AU  - Djukic, Jean Pierre
AU  - Hansen, Andreas
AU  - Bannwarth, Christoph
AU  - Grimme, Stefan
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/299
AB  - Non-covalent interactions (NCIs) are ubiquitous in nature, and the demonstration of their role in transition metal chemistry remains a vivid domain of research. Indeed, a better understanding of the interplay of NCIs with covalent interactions remains critical as it may create the basis for new conceptual frameworks for the engineering of new functional organometallic complexes. This chapter deals with the challenges of the research in ab initio quantum chemistry particularly in its contribution to the modeling of organometallic systems with their inherent complexity. Including the contribution of NCIs into the analysis of chemical bonds and other bonding relationships is at reach with recently developed methods. Views and analyses of novel methodologies developed to produce a more accurate evaluation of the thermochemistry of reactions involving transition metal complexes in solution are presented. The intramolecular stabilizing role of NCIs is also reviewed for particular cases of bimetallic d-block transition metal complexes that challenge, by their structural features, the empirical Langmuir-Sidgwick 18 electron rule. The treatment of the literature corpus of data is presented in a chronological fashion to outline the changes of practice over the years in the treatment of metal-metal interactions from a deductionist approach based on structural informations produced by static crystal X-ray diffraction analyses toward a comprehensive apprehension of bonding taking into consideration inherent molecular dynamics. Further review of intermolecular stabilizing effects of NCIs in peculiar cases of transition metal-based donor-acceptor complexes and other aggregates of transition metal complexes that display remarkable persistence in solution is presented. © 2016 John Wiley & Sons, Inc.
T2  - Non-covalent Interactions in the Synthesis and Design of New Compounds
T1  - Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes
SP  - 115
EP  - 143
DO  - 10.1002/9781119113874.ch7
ER  - 

@inbook{
author = "Petrović, Predrag and Djukic, Jean Pierre and Hansen, Andreas and Bannwarth, Christoph and Grimme, Stefan",
year = "2016",
abstract = "Non-covalent interactions (NCIs) are ubiquitous in nature, and the demonstration of their role in transition metal chemistry remains a vivid domain of research. Indeed, a better understanding of the interplay of NCIs with covalent interactions remains critical as it may create the basis for new conceptual frameworks for the engineering of new functional organometallic complexes. This chapter deals with the challenges of the research in ab initio quantum chemistry particularly in its contribution to the modeling of organometallic systems with their inherent complexity. Including the contribution of NCIs into the analysis of chemical bonds and other bonding relationships is at reach with recently developed methods. Views and analyses of novel methodologies developed to produce a more accurate evaluation of the thermochemistry of reactions involving transition metal complexes in solution are presented. The intramolecular stabilizing role of NCIs is also reviewed for particular cases of bimetallic d-block transition metal complexes that challenge, by their structural features, the empirical Langmuir-Sidgwick 18 electron rule. The treatment of the literature corpus of data is presented in a chronological fashion to outline the changes of practice over the years in the treatment of metal-metal interactions from a deductionist approach based on structural informations produced by static crystal X-ray diffraction analyses toward a comprehensive apprehension of bonding taking into consideration inherent molecular dynamics. Further review of intermolecular stabilizing effects of NCIs in peculiar cases of transition metal-based donor-acceptor complexes and other aggregates of transition metal complexes that display remarkable persistence in solution is presented. © 2016 John Wiley & Sons, Inc.",
journal = "Non-covalent Interactions in the Synthesis and Design of New Compounds",
booktitle = "Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes",
pages = "115-143",
doi = "10.1002/9781119113874.ch7"
}

Petrović, P., Djukic, J. P., Hansen, A., Bannwarth, C.,& Grimme, S.. (2016). Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes. in Non-covalent Interactions in the Synthesis and Design of New Compounds, 115-143.
https://doi.org/10.1002/9781119113874.ch7

Petrović P, Djukic JP, Hansen A, Bannwarth C, Grimme S. Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes. in Non-covalent Interactions in the Synthesis and Design of New Compounds. 2016;:115-143.
doi:10.1002/9781119113874.ch7 .

Petrović, Predrag, Djukic, Jean Pierre, Hansen, Andreas, Bannwarth, Christoph, Grimme, Stefan, "Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes" in Non-covalent Interactions in the Synthesis and Design of New Compounds (2016):115-143,
https://doi.org/10.1002/9781119113874.ch7 . .

TY  - JOUR
AU  - Hansen, Andreas
AU  - Bannwarth, Christoph
AU  - Grimme, Stefan
AU  - Petrovic, Predrag V.
AU  - Werle, Christophe
AU  - Djukic, Jean-Pierre
PY  - 2014
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5371
AB  - Reliable thermochemical measurements and theoretical predictions for reactions involving large transition metal complexes
in which long-range intramolecular London dispersion interactions contribute significantly to their stabilization are still a challenge, particularly for reactions in solution. As an illustrative
and chemically important example, two reactions are investigated where a large dipalladium complex is quenched by
bulky phosphane ligands (triphenylphosphane and tricyclohexylphosphane). Reaction enthalpies and Gibbs free energies
were measured by isotherm titration calorimetry (ITC) and theoretically ‘back-corrected’ to yield 0 K gas-phase reaction energies (DE). It is shown that the Gibbs free solvation energy calculated with continuum models represents the largest source
of error in theoretical thermochemistry protocols. The (‘backcorrected’) experimental reaction energies were used to
benchmark (dispersion-corrected) density functional and wave
function theory methods. Particularly, we investigated whether
the atom-pairwise D3 dispersion correction is also accurate for
transition metal chemistry, and how accurately recently developed local coupled-cluster methods describe the important
long-range electron correlation contributions. Both, modern
dispersion-corrected density functions (e.g., PW6B95-D3(BJ) or
B3LYP-NL), as well as the now possible DLPNO-CCSD(T) calculations, are within the ‘experimental’ gas phase reference value.
The remaining uncertainties of 2–3 kcalmol1 can be essentially attributed to the solvation models. Hence, the future for accurate theoretical thermochemistry of large transition metal reactions in solution is very promising
PB  - Wiley-VCH Verlag GmbH & Co. KGaA
T2  - ChemistryOpen
T1  - The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’
VL  - 3
SP  - 177
EP  - 189
DO  - 10.1002/open.201402017
ER  - 

@article{
author = "Hansen, Andreas and Bannwarth, Christoph and Grimme, Stefan and Petrovic, Predrag V. and Werle, Christophe and Djukic, Jean-Pierre",
year = "2014",
abstract = "Reliable thermochemical measurements and theoretical predictions for reactions involving large transition metal complexes
in which long-range intramolecular London dispersion interactions contribute significantly to their stabilization are still a challenge, particularly for reactions in solution. As an illustrative
and chemically important example, two reactions are investigated where a large dipalladium complex is quenched by
bulky phosphane ligands (triphenylphosphane and tricyclohexylphosphane). Reaction enthalpies and Gibbs free energies
were measured by isotherm titration calorimetry (ITC) and theoretically ‘back-corrected’ to yield 0 K gas-phase reaction energies (DE). It is shown that the Gibbs free solvation energy calculated with continuum models represents the largest source
of error in theoretical thermochemistry protocols. The (‘backcorrected’) experimental reaction energies were used to
benchmark (dispersion-corrected) density functional and wave
function theory methods. Particularly, we investigated whether
the atom-pairwise D3 dispersion correction is also accurate for
transition metal chemistry, and how accurately recently developed local coupled-cluster methods describe the important
long-range electron correlation contributions. Both, modern
dispersion-corrected density functions (e.g., PW6B95-D3(BJ) or
B3LYP-NL), as well as the now possible DLPNO-CCSD(T) calculations, are within the ‘experimental’ gas phase reference value.
The remaining uncertainties of 2–3 kcalmol1 can be essentially attributed to the solvation models. Hence, the future for accurate theoretical thermochemistry of large transition metal reactions in solution is very promising",
publisher = "Wiley-VCH Verlag GmbH & Co. KGaA",
journal = "ChemistryOpen",
title = "The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’",
volume = "3",
pages = "177-189",
doi = "10.1002/open.201402017"
}

Hansen, A., Bannwarth, C., Grimme, S., Petrovic, P. V., Werle, C.,& Djukic, J.. (2014). The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’. in ChemistryOpen
Wiley-VCH Verlag GmbH & Co. KGaA., 3, 177-189.
https://doi.org/10.1002/open.201402017

Hansen A, Bannwarth C, Grimme S, Petrovic PV, Werle C, Djukic J. The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’. in ChemistryOpen. 2014;3:177-189.
doi:10.1002/open.201402017 .

Hansen, Andreas, Bannwarth, Christoph, Grimme, Stefan, Petrovic, Predrag V., Werle, Christophe, Djukic, Jean-Pierre, "The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’" in ChemistryOpen, 3 (2014):177-189,
https://doi.org/10.1002/open.201402017 . .