RELATIVISTIC EFFECTS IN THE NMR PARAMETERS OF AMINO CHLORIDE PLATINUM COMPLEXES
Journal: SCIENTIFIC PAPERS COLLECTION OF THE ANGARSK STATE TECHNICAL UNIVERSITY
Volume 2020 № 1
, 2020
Rubrics: CHEMISTRY AND CHEMICAL TECHNOLOGY
Authors:
1.
, Russian Federation
Type:
Article
Pages:
from 87
to 92
Status:
Published
Received:
22.06.2020
Accepted:
06.01.2023
Published:
23.06.2020
Subject area:
GRNTI 31.01 Общие вопросы химии
Language:
Russian
Keywords:
cisplatin, transplatin, 1H, 15N, and 195Pt NMR parameters, relativistic effects, density functional theory.
Abstract (English):
Relativistic effects in geometric parameters, NMR chemical shifts, and spin-spin coupling constants involving 1H, 15N, and 195Pt nuclei in cisplatin and transplatin, the simplest representatives of the platinum amino chloride complexes, were studied by means of the high-level nonempirical calculations within the framework of the Density Functional Theory
Relativistic effects in geometric parameters, NMR chemical shifts, and spin-spin coupling constants involving 1H, 15N, and 195Pt nuclei in cisplatin and transplatin, the simplest representatives of the platinum amino chloride complexes, were studied by means of the high-level nonempirical calculations within the framework of the Density Functional Theory
Keywords:
cisplatin, transplatin, 1H, 15N, and 195Pt NMR parameters, relativistic effects, density functional theory.
cisplatin, transplatin, 1H, 15N, and 195Pt NMR parameters, relativistic effects, density functional theory.
1. 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 Commun. 2019. 29. P. 315-317.
2. Semenov V.A., Samultsev D.O., Rusakova I.L., Krivdin L.B. Computational Multinuclear NMR of Platinum Complexes: A Relativistic Four-Component Study // J. Phys. Chem. A. 2019. 123. P. 4908-4920.
