Computational Multinuclear NMR of Platinum Complexes: A Relativistic Four-Component Study

Valentin A Semenov; Dmitry O Samultsev; Irina L Rusakova; Leonid B Krivdin

doi:10.1021/acs.jpca.9b02867

Computational Multinuclear NMR of Platinum Complexes: A Relativistic Four-Component Study

J Phys Chem A. 2019 Jun 13;123(23):4908-4920. doi: 10.1021/acs.jpca.9b02867. Epub 2019 May 31.

Authors

Valentin A Semenov¹, Dmitry O Samultsev¹, Irina L Rusakova¹, Leonid B Krivdin¹

Affiliation

¹ A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences , Favorsky St. 1 , 664033 Irkutsk , Russian Federation.

PMID: 31117593
DOI: 10.1021/acs.jpca.9b02867

Abstract

The structures of 16 derivatives of cisplatin and transplatin were optimized at the DFT/dyall.ae2z levels, and their ¹H, ¹⁵N, and ¹⁹⁵Pt NMR chemical shifts were evaluated within the nonrelativistic and four-component relativistic approaches. Reliable correlations of calculated NMR chemical shifts with available experimental data were achieved by taking into account relativistic effects, solvent effects, and vibrational corrections.