Open AccessRELATIVISTIC EFFECTS IN CHEMICAL SHIFTS 13C NMR OF HALCOHEN-CONTAINING COMPOUNDS
Author(s) -
Yury Yu. Rusakov,
Irina L. Rusakova,
Leonid B. Krivdin
Publication year - 2020
Publication title -
sovremennye tehnologii i naučno-tehničeskij progress
Language(s) - English
Resource type - Journals
ISSN - 2686-9896
DOI - 10.36629/2686-9896-2020-2018-1-42-43
Subject(s) - chalcogen , chemical shift , carbon 13 nmr , atom (system on chip) , chemistry , carbon atom , carbon fibers , molecule , computational chemistry , spectral line , relativistic quantum chemistry , crystallography , materials science , stereochemistry , atomic physics , organic chemistry , physics , quantum mechanics , alkyl , composite number , computer science , composite material , embedded system
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.