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 .