RELATIVISTIC CALCULATIONS OF MAGNETORESONSONIC PARAMETERS IN STRUCTURAL STUDIES OF ELEMENTENTORGANIC COMPOUNDS
Rubrics: CHEMISTRY AND CHEMICAL TECHNOLOGY
Authors:
1.
, Russian Federation
Type:
Article
Pages:
from 17
to 18
Status:
Published
Received:
10.03.2020
Accepted:
10.01.2023
Published:
05.06.2020
Subject area:
OKSO 04.04.02 Химия, физика и механика материалов
Language:
Russian
Keywords:
quantum chemical calculations of high level, relativistic effects, magnetic shielding constants, spin-spin interaction constants, nitrogen-, silicon-, phosphorus-, selenium- and organo-organo-compounds.
Abstract (English):
Systematic structural studies were carried out in a wide range of nitrogen, silicon, phosphorus, selenium, and organophosphorus compounds by quantum-chemical calculations of a high level of isotropic absolute magnetic-shielding constants (chemical shifts) and spin-spin interaction constants involving 1H, 13C, 15N, 19F, 29Si, 31P, 77Se and 125Te in comparison with the experiment. The analysis of the factors determining the accuracy of the quantum chemical calculation of the discussed magnetoresonance parameters including the level of the theory and the quality of the basis set, the influence of the medium, vibrational corrections, and relativistic effects are analyzed.
Systematic structural studies were carried out in a wide range of nitrogen, silicon, phosphorus, selenium, and organophosphorus compounds by quantum-chemical calculations of a high level of isotropic absolute magnetic-shielding constants (chemical shifts) and spin-spin interaction constants involving 1H, 13C, 15N, 19F, 29Si, 31P, 77Se and 125Te in comparison with the experiment. The analysis of the factors determining the accuracy of the quantum chemical calculation of the discussed magnetoresonance parameters including the level of the theory and the quality of the basis set, the influence of the medium, vibrational corrections, and relativistic effects are analyzed.
Keywords:
quantum chemical calculations of high level, relativistic effects, magnetic shielding constants, spin-spin interaction constants, nitrogen-, silicon-, phosphorus-, selenium- and organo-organo-compounds.
quantum chemical calculations of high level, relativistic effects, magnetic shielding constants, spin-spin interaction constants, nitrogen-, silicon-, phosphorus-, selenium- and organo-organo-compounds.
1. Rusakov Y.Y., Krivdin L.B. Modern quantum chemical methods for calculating spin-spin coupling constants
2. Rusakova I.L., Rusakov Y.Y., Krivdin L.B. Theoretical grounds of relativistic methods for calculation
3. Rusakova I.L., Krivdin L.B. Relativistic effects in the NMR spectra of compounds
