Geometries and energies of Pt...H interactions were studied using analysis of crystallographic data
and quantum chemical calculations. Cambridge Structural Database (CSD) was searched for all
crystal structures containing X-Pt...H-OH interactions. Analysis of geometrical parameters in crystal
structures showed that in majority of crystal structures X-Pt...H interactions do not have tendency for linear arrangement. Based on the results of analysis of geometrical parameters, model systems for quantum chemical calculations were made. Results of quantum chemical calculations showed that in case of linear X-Pt...H arrangement (angle X-Pt-H = 180°) between PtS molecule and water calculated intermolecular interactions are repulsive, while in case of X-Pt...H interaction with the X-Pt-H angle value of 90° the interaction is attractive (ΔE = -2.42 kcal/mol). These results of quantum chemical calculations are in good agreement with the results of the analysis of crystallographic data.
Source:
15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 2021, 118-118
TY - CONF
AU - Veljković, Dušan Ž.
AU - Kretić, Danijela S.
AU - Vojislavljević-Vasilev, Dubravka
AU - Zarić, Snežana D.
PY - 2021
UR - http://cherry.chem.bg.ac.rs/handle/123456789/5353
AB - Geometries and energies of Pt...H interactions were studied using analysis of crystallographic data
and quantum chemical calculations. Cambridge Structural Database (CSD) was searched for all
crystal structures containing X-Pt...H-OH interactions. Analysis of geometrical parameters in crystal
structures showed that in majority of crystal structures X-Pt...H interactions do not have tendency for linear arrangement. Based on the results of analysis of geometrical parameters, model systems for quantum chemical calculations were made. Results of quantum chemical calculations showed that in case of linear X-Pt...H arrangement (angle X-Pt-H = 180°) between PtS molecule and water calculated intermolecular interactions are repulsive, while in case of X-Pt...H interaction with the X-Pt-H angle value of 90° the interaction is attractive (ΔE = -2.42 kcal/mol). These results of quantum chemical calculations are in good agreement with the results of the analysis of crystallographic data.
PB - Society of Physical Chemists of Serbia
C3 - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021
T1 - Theoretical study of geometries and energies of the Pt...H interactions
SP - 118
EP - 118
UR - https://hdl.handle.net/21.15107/rcub_cherry_5353
ER -
@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2021",
abstract = "Geometries and energies of Pt...H interactions were studied using analysis of crystallographic data
and quantum chemical calculations. Cambridge Structural Database (CSD) was searched for all
crystal structures containing X-Pt...H-OH interactions. Analysis of geometrical parameters in crystal
structures showed that in majority of crystal structures X-Pt...H interactions do not have tendency for linear arrangement. Based on the results of analysis of geometrical parameters, model systems for quantum chemical calculations were made. Results of quantum chemical calculations showed that in case of linear X-Pt...H arrangement (angle X-Pt-H = 180°) between PtS molecule and water calculated intermolecular interactions are repulsive, while in case of X-Pt...H interaction with the X-Pt-H angle value of 90° the interaction is attractive (ΔE = -2.42 kcal/mol). These results of quantum chemical calculations are in good agreement with the results of the analysis of crystallographic data.",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021",
title = "Theoretical study of geometries and energies of the Pt...H interactions",
pages = "118-118",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5353"
}
Veljković, D. Ž., Kretić, D. S., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2021). Theoretical study of geometries and energies of the Pt...H interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021
Society of Physical Chemists of Serbia., 118-118.
https://hdl.handle.net/21.15107/rcub_cherry_5353
Veljković DŽ, Kretić DS, Vojislavljević-Vasilev D, Zarić SD. Theoretical study of geometries and energies of the Pt...H interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021. 2021;:118-118.
https://hdl.handle.net/21.15107/rcub_cherry_5353 .
Veljković, Dušan Ž., Kretić, Danijela S., Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Theoretical study of geometries and energies of the Pt...H interactions" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021 (2021):118-118,
https://hdl.handle.net/21.15107/rcub_cherry_5353 .
