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Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules

Authorized Users Only
2019
Authors
Veljković, Dušan Ž.
Đunović, Aleksandra B.
Zarić, Snežana D.
Article (Published version)
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Abstract
X−H/Pt interactions between cisplatin (cis-[Pt(NH3)2Cl2]) and transplatin (trans-[Pt(NH3)2Cl2]) molecules as hydrogen atom acceptors and CH4, NH3 and H2O molecules as hydrogen atom donors were studied by quantum chemical calculations and analysis of crystallographic data from Cambridge Structural Database (CSD). Results of interaction energies calculations showed that almost in all cases cisplatin molecule forms stronger X−H/Pt interaction compared to transplatin molecule. The strongest calculated interaction is O−H/Pt interaction between cisplatin and a water molecule with the energy ΔEMP2/aug-cc-PVDZ=-5.97 kcal/mol; calculated energy of the strongest transplatin/water interaction is ΔEMP2/aug-cc-PVDZ=-4.43 kcal/mol. Only in case of C−H/Pt interactions translplatin molecule forms slightly stronger interaction compared to cisplatin molecule; the energy of the strongest C−H/Pt interaction involving transplatin molecule is ΔEMP2/aug-cc-PVDZ=-1.20 kcal/mol while for cisplatin energy is ΔE...MP2/aug-cc-PVDZ=-1.08 kcal/mol. Interaction energies for geometries with the strongest X−H/Pt interactions were re-calculated at CCSD(T)/CBS level and these results were in excellent agreement with results obtained at MP2/aug-cc-PVDZ level of theory. Electrostatic potentials were calculated and used to explain results of interaction energies calculations. Analysis of geometrical data revealed that cisplatin and transplatin molecules are involved in X−H/Pt contacts in crystal structures.

Keywords:
ab initio calculations / cisplatin / crystal structures / non-covalent interaction / transplatin
Source:
ChemistrySelect, 2019, 4, 44, 12909-12914
Publisher:
  • Wiley
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)

DOI: 10.1002/slct.201903296

ISSN: 2365-6549

WoS: 000498981700013

Scopus: 2-s2.0-85075728523
[ Google Scholar ]
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2
URI
https://cherry.chem.bg.ac.rs/handle/123456789/3770
Collections
  • Publikacije
Institution/Community
Hemijski fakultet
TY  - JOUR
AU  - Veljković, Dušan Ž.
AU  - Đunović, Aleksandra B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3770
AB  - X−H/Pt interactions between cisplatin (cis-[Pt(NH3)2Cl2]) and transplatin (trans-[Pt(NH3)2Cl2]) molecules as hydrogen atom acceptors and CH4, NH3 and H2O molecules as hydrogen atom donors were studied by quantum chemical calculations and analysis of crystallographic data from Cambridge Structural Database (CSD). Results of interaction energies calculations showed that almost in all cases cisplatin molecule forms stronger X−H/Pt interaction compared to transplatin molecule. The strongest calculated interaction is O−H/Pt interaction between cisplatin and a water molecule with the energy ΔEMP2/aug-cc-PVDZ=-5.97 kcal/mol; calculated energy of the strongest transplatin/water interaction is ΔEMP2/aug-cc-PVDZ=-4.43 kcal/mol. Only in case of C−H/Pt interactions translplatin molecule forms slightly stronger interaction compared to cisplatin molecule; the energy of the strongest C−H/Pt interaction involving transplatin molecule is ΔEMP2/aug-cc-PVDZ=-1.20 kcal/mol while for cisplatin energy is ΔEMP2/aug-cc-PVDZ=-1.08 kcal/mol. Interaction energies for geometries with the strongest X−H/Pt interactions were re-calculated at CCSD(T)/CBS level and these results were in excellent agreement with results obtained at MP2/aug-cc-PVDZ level of theory. Electrostatic potentials were calculated and used to explain results of interaction energies calculations. Analysis of geometrical data revealed that cisplatin and transplatin molecules are involved in X−H/Pt contacts in crystal structures.
PB  - Wiley
T2  - ChemistrySelect
T1  - Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules
VL  - 4
IS  - 44
SP  - 12909
EP  - 12914
DO  - 10.1002/slct.201903296
ER  - 
@article{
author = "Veljković, Dušan Ž. and Đunović, Aleksandra B. and Zarić, Snežana D.",
year = "2019",
abstract = "X−H/Pt interactions between cisplatin (cis-[Pt(NH3)2Cl2]) and transplatin (trans-[Pt(NH3)2Cl2]) molecules as hydrogen atom acceptors and CH4, NH3 and H2O molecules as hydrogen atom donors were studied by quantum chemical calculations and analysis of crystallographic data from Cambridge Structural Database (CSD). Results of interaction energies calculations showed that almost in all cases cisplatin molecule forms stronger X−H/Pt interaction compared to transplatin molecule. The strongest calculated interaction is O−H/Pt interaction between cisplatin and a water molecule with the energy ΔEMP2/aug-cc-PVDZ=-5.97 kcal/mol; calculated energy of the strongest transplatin/water interaction is ΔEMP2/aug-cc-PVDZ=-4.43 kcal/mol. Only in case of C−H/Pt interactions translplatin molecule forms slightly stronger interaction compared to cisplatin molecule; the energy of the strongest C−H/Pt interaction involving transplatin molecule is ΔEMP2/aug-cc-PVDZ=-1.20 kcal/mol while for cisplatin energy is ΔEMP2/aug-cc-PVDZ=-1.08 kcal/mol. Interaction energies for geometries with the strongest X−H/Pt interactions were re-calculated at CCSD(T)/CBS level and these results were in excellent agreement with results obtained at MP2/aug-cc-PVDZ level of theory. Electrostatic potentials were calculated and used to explain results of interaction energies calculations. Analysis of geometrical data revealed that cisplatin and transplatin molecules are involved in X−H/Pt contacts in crystal structures.",
publisher = "Wiley",
journal = "ChemistrySelect",
title = "Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules",
volume = "4",
number = "44",
pages = "12909-12914",
doi = "10.1002/slct.201903296"
}
Veljković, D. Ž., Đunović, A. B.,& Zarić, S. D.. (2019). Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules. in ChemistrySelect
Wiley., 4(44), 12909-12914.
https://doi.org/10.1002/slct.201903296
Veljković DŽ, Đunović AB, Zarić SD. Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules. in ChemistrySelect. 2019;4(44):12909-12914.
doi:10.1002/slct.201903296 .
Veljković, Dušan Ž., Đunović, Aleksandra B., Zarić, Snežana D., "Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules" in ChemistrySelect, 4, no. 44 (2019):12909-12914,
https://doi.org/10.1002/slct.201903296 . .

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