RELATIVISTIC EFFECTS IN CHEMICAL SHIFTS 13C NMR OF HALCOHEN-CONTAINING COMPOUNDS
Rubrics: CHEMISTRY AND CHEMICAL TECHNOLOGY
Authors:
3.
, Russian Federation
Type:
Article
Pages:
from 42
to 43
Status:
Published
Received:
12.03.2020
Accepted:
15.01.2023
Published:
05.06.2020
Subject area:
OKSO 04.03.01 Химия
Language:
Russian
Keywords:
quantum chemical calculations of high level, relativistic effects, chemical shift, selenium- and organoclorine-compounds.
Abstract (English):
A systematic study was made of the change in the magnitude of the error for nonrelativistic calculations of the chemical shifts of carbon in the 13C NMR spectra in a wide range of model chalcogenides, depending on the atomic number of the chalcogen, the hybridization of the carbon atom and its position in the molecule with respect to the chalcogen atom.
A systematic study was made of the change in the magnitude of the error for nonrelativistic calculations of the chemical shifts of carbon in the 13C NMR spectra in a wide range of model chalcogenides, depending on the atomic number of the chalcogen, the hybridization of the carbon atom and its position in the molecule with respect to the chalcogen atom.
Keywords:
quantum chemical calculations of high level, relativistic effects, chemical shift, selenium- and organoclorine-compounds.
quantum chemical calculations of high level, relativistic effects, chemical shift, selenium- and organoclorine-compounds.
1. Rusakova I.L., Krivdin L.B. Relativistic effects in the NMR spectra of compounds
2. Rusakova I.L., Rusakov Y.Y., Krivdin L.B. Theoretical grounds of relativistic
