Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules
Само за регистроване кориснике
2019
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
ab initio calculations / cisplatin / crystal structures / non-covalent interaction / transplatinИзвор:
ChemistrySelect, 2019, 4, 44, 12909-12914Издавач:
- Wiley
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
DOI: 10.1002/slct.201903296
ISSN: 2365-6549
WoS: 000498981700013
Scopus: 2-s2.0-85075728523
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - 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 . .