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Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level

Valentin Alexandrovich Semenov 1
Valentin Alexandrovich Semenov
, 
Yury Yur'evich Rusakov 1
Yury Yur'evich Rusakov
, 
Dmitriy Olegovich Samultsev 1
Dmitriy Olegovich Samultsev
, 
10.1016/j.mencom.2019.05.025
Published 2019-04-26
Communication , Volume 29, Issue 3, 315-317
9
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Semenov V. A. et al. Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level // Mendeleev Communications. 2019. Vol. 29. No. 3. pp. 315-317.
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Semenov V. A., Rusakov Y. Y., Samultsev D. O., Krivdin L. B. Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level // Mendeleev Communications. 2019. Vol. 29. No. 3. pp. 315-317.
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TY - JOUR
DO - 10.1016/j.mencom.2019.05.025
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.05.025
TI - Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level
T2 - Mendeleev Communications
AU - Semenov, Valentin Alexandrovich
AU - Rusakov, Yury Yur'evich
AU - Samultsev, Dmitriy Olegovich
AU - Krivdin, Leonid Borisovich
PY - 2019
DA - 2019/04/26
PB - Mendeleev Communications
SP - 315-317
IS - 3
VL - 29
ER -
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@article{2019_Semenov,
author = {Valentin Alexandrovich Semenov and Yury Yur'evich Rusakov and Dmitriy Olegovich Samultsev and Leonid Borisovich Krivdin},
title = {Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level},
journal = {Mendeleev Communications},
year = {2019},
volume = {29},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.05.025},
number = {3},
pages = {315--317},
doi = {10.1016/j.mencom.2019.05.025}
}
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Semenov, Valentin Alexandrovich, et al. “Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level.” Mendeleev Communications, vol. 29, no. 3, Apr. 2019, pp. 315-317. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.05.025.

Abstract

The equilibrium structures of cisplatin and transplatin were optimized, and their 1H, 15N, and 195Pt NMR chemical shifts were evaluated at both non-relativistic and fully relativistic four-component levels. Reliable correlations with experimental data were achieved at the DFT level with taking into account relativistic effects in calculations of both geometrical parameters and NMR chemical shifts.

References

1.
10.1016/j.mencom.2019.05.025_bib0005
Sauer
Molecular Electromagnetism: A Computational Chemistry Approach, 2011
3.
Calculation of 15 N NMR chemical shifts: Recent advances and perspectives
Krivdin L.B.
Progress in Nuclear Magnetic Resonance Spectroscopy, 2017
5.
Theoretical calculations of carbon-hydrogen spin-spin coupling constants.
Krivdin L.B.
Progress in Nuclear Magnetic Resonance Spectroscopy, 2018
7.
10.1016/j.mencom.2019.05.025_bib0035
Xiao
Handbook of Relativistic Quantum Chemistry, 2017
8.
10.1016/j.mencom.2019.05.025_bib0040
Autschbach
Philos. Trans. R. Soc., A, 2014
9.
10.1016/j.mencom.2019.05.025_bib0045
Autschbach
2013
10.
10.1016/j.mencom.2019.05.025_bib0050
Repisky
Gas Phase NMR, 2016
16.
Left-right correlation energy
HANDY N.C., COHEN A.J.
Molecular Physics, 2001
17.
Generalized Gradient Approximation Made Simple
Perdew J.P., Burke K., Ernzerhof M.
Physical Review Letters, 1996
20.
cis-Diamminedichloridoplatinum(II)N,N-dimethylformamide monosolvate
Johnston D.H., Miller N.A., Tackett C.B.
Acta Crystallographica Section E Structure Reports Online, 2012
21.
The crystal structures of cis- and trans-dichlorodiammineplatinum(II)
Milburn G.H., Truter M.R.
Journal of the Chemical Society A Inorganic Physical Theoretical, 1966
25.
H. J. Aa. Jensen, R. Bast, T. Saue and L. Visscher, with contributions from V. Bakken, K.G. Dyall, S. Dubillard, U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer, T. Fleig, O. Fossgaard, A.S. P. Gomes, T. Helgaker, J. Henriksson, M. Ilias, C.R. Jacob, S. Knecht, S. Komorovsky, O. Kullie, J.K. Laerdahl, C.V. Larsen, Y.S. Lee, H.S. Nataraj, M.K. Nayak, P. Norman, G. Olejniczak, J. Olsen, Y.C. Park, J.K. Pedersen, M. Pernpointner, R. Di Remigio, K. Ruud, P. Salek, B. Schimmelpfennig, J. Sikkema, A.J. Thorvaldsen, J. Thyssen, J. van Stralen, S. Villaume, O. Visser, T. Winther, S. Yamamoto, DIRAC, A Relativistic Ab Initio Electronic Structure Program, Release DIRAC16, 2016.
26.
The Dalton quantum chemistry program system
Aidas K., Angeli C., Bak K.L., Bakken V., Bast R., Boman L., Christiansen O., Cimiraglia R., Coriani S., Dahle P., Dalskov E.K., Ekström U., Enevoldsen T., Eriksen J.J., Ettenhuber P., et. al.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2013
27.
Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)
Harris R.K., Becker E.D., Cabral de Menezes S.M., Granger P., Hoffman R.E., Zilm K.W.
Pure and Applied Chemistry, 2008