Comparison of strength of metal-hydrogen interaction energies between cisplatin and transplatin molecules and different hydrogen donors
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Early experimental and theoretical evidences of the existence of platinum-hydrogen
interactions emerged more than four decades ago [1]. Although metal atoms are not
usually seen as hydrogen atom acceptors, many crystallographic studies as well as our
recent quantum chemical study, showed that they can be involved in very strong
hydrogen bonding [2].
In this work, energies and geometries of X-H/Pt interactions involving cisplatin and
transplatin molecules as hydrogen atom acceptors and different hydrogen atom donors
were evaluated. Interaction energies and optimal geometries were calculated using
MP2/aug-cc-PVDZ level of theory. Cambridge Structural Database search was
performed and all structures containing cisplatin and transplatin molecules involved in
X-H/Pt interactions were extracted. Geometrical parameters important for the analysis
of X-H/Pt interactions were statistically analysed.
Results indicated that there are significant differences in metal-hydrogen ...bonding
between cisplatin and transplatin molecules. The energy of the strongest X-H/Pt
interactions involving cisplatin molecule are calculated to be EO-H/cis-Pt = –5.97 kcal/mol
while interaction energy of the strongest X-H/Pt interactions involving transplatin
molecule was calculated to be EO-H/trans-Pt = –4.43 kcal/mol. Electrostatic potential maps were
calculated for both cisplatin and transplatin molecules and used to explain trends in
interaction energies. Results of interaction energies calculations were in excellent
agreement with the results of statistical analysis of crystallographic data.
References
1. E. R. T. Tiekink, Coord. Chem. Rev., 2017, 345, 209.
2. G. V. Janjić, M. D. Milosavljević, D. Ž. Veljković, S. D. Zarić, Phys. Chem. Chem.
Phys. 2017, 19, 8657.
Source:
Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019, 2019, 156-156Publisher:
- Beograd : Srpsko hemijsko društvo
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Hemijski fakultet / Faculty of ChemistryTY - CONF AU - Veljković, Dušan Ž. AU - Đunović, Aleksandra B. AU - Zarić, Snežana D. PY - 2019 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5379 AB - Early experimental and theoretical evidences of the existence of platinum-hydrogen interactions emerged more than four decades ago [1]. Although metal atoms are not usually seen as hydrogen atom acceptors, many crystallographic studies as well as our recent quantum chemical study, showed that they can be involved in very strong hydrogen bonding [2]. In this work, energies and geometries of X-H/Pt interactions involving cisplatin and transplatin molecules as hydrogen atom acceptors and different hydrogen atom donors were evaluated. Interaction energies and optimal geometries were calculated using MP2/aug-cc-PVDZ level of theory. Cambridge Structural Database search was performed and all structures containing cisplatin and transplatin molecules involved in X-H/Pt interactions were extracted. Geometrical parameters important for the analysis of X-H/Pt interactions were statistically analysed. Results indicated that there are significant differences in metal-hydrogen bonding between cisplatin and transplatin molecules. The energy of the strongest X-H/Pt interactions involving cisplatin molecule are calculated to be EO-H/cis-Pt = –5.97 kcal/mol while interaction energy of the strongest X-H/Pt interactions involving transplatin molecule was calculated to be EO-H/trans-Pt = –4.43 kcal/mol. Electrostatic potential maps were calculated for both cisplatin and transplatin molecules and used to explain trends in interaction energies. Results of interaction energies calculations were in excellent agreement with the results of statistical analysis of crystallographic data. References 1. E. R. T. Tiekink, Coord. Chem. Rev., 2017, 345, 209. 2. G. V. Janjić, M. D. Milosavljević, D. Ž. Veljković, S. D. Zarić, Phys. Chem. Chem. Phys. 2017, 19, 8657. PB - Beograd : Srpsko hemijsko društvo C3 - Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019 T1 - Comparison of strength of metal-hydrogen interaction energies between cisplatin and transplatin molecules and different hydrogen donors SP - 156 EP - 156 UR - https://hdl.handle.net/21.15107/rcub_cherry_5379 ER -
@conference{ author = "Veljković, Dušan Ž. and Đunović, Aleksandra B. and Zarić, Snežana D.", year = "2019", abstract = "Early experimental and theoretical evidences of the existence of platinum-hydrogen interactions emerged more than four decades ago [1]. Although metal atoms are not usually seen as hydrogen atom acceptors, many crystallographic studies as well as our recent quantum chemical study, showed that they can be involved in very strong hydrogen bonding [2]. In this work, energies and geometries of X-H/Pt interactions involving cisplatin and transplatin molecules as hydrogen atom acceptors and different hydrogen atom donors were evaluated. Interaction energies and optimal geometries were calculated using MP2/aug-cc-PVDZ level of theory. Cambridge Structural Database search was performed and all structures containing cisplatin and transplatin molecules involved in X-H/Pt interactions were extracted. Geometrical parameters important for the analysis of X-H/Pt interactions were statistically analysed. Results indicated that there are significant differences in metal-hydrogen bonding between cisplatin and transplatin molecules. The energy of the strongest X-H/Pt interactions involving cisplatin molecule are calculated to be EO-H/cis-Pt = –5.97 kcal/mol while interaction energy of the strongest X-H/Pt interactions involving transplatin molecule was calculated to be EO-H/trans-Pt = –4.43 kcal/mol. Electrostatic potential maps were calculated for both cisplatin and transplatin molecules and used to explain trends in interaction energies. Results of interaction energies calculations were in excellent agreement with the results of statistical analysis of crystallographic data. References 1. E. R. T. Tiekink, Coord. Chem. Rev., 2017, 345, 209. 2. G. V. Janjić, M. D. Milosavljević, D. Ž. Veljković, S. D. Zarić, Phys. Chem. Chem. Phys. 2017, 19, 8657.", publisher = "Beograd : Srpsko hemijsko društvo", journal = "Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019", title = "Comparison of strength of metal-hydrogen interaction energies between cisplatin and transplatin molecules and different hydrogen donors", pages = "156-156", url = "https://hdl.handle.net/21.15107/rcub_cherry_5379" }
Veljković, D. Ž., Đunović, A. B.,& Zarić, S. D.. (2019). Comparison of strength of metal-hydrogen interaction energies between cisplatin and transplatin molecules and different hydrogen donors. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019 Beograd : Srpsko hemijsko društvo., 156-156. https://hdl.handle.net/21.15107/rcub_cherry_5379
Veljković DŽ, Đunović AB, Zarić SD. Comparison of strength of metal-hydrogen interaction energies between cisplatin and transplatin molecules and different hydrogen donors. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019. 2019;:156-156. https://hdl.handle.net/21.15107/rcub_cherry_5379 .
Veljković, Dušan Ž., Đunović, Aleksandra B., Zarić, Snežana D., "Comparison of strength of metal-hydrogen interaction energies between cisplatin and transplatin molecules and different hydrogen donors" in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019 (2019):156-156, https://hdl.handle.net/21.15107/rcub_cherry_5379 .