HIGH-LEVEL QUANTUM-CHEMICAL CALCULATIONS OF AZOLES, PHOSPHOLS AND PHOSPHASOLS WITHIN THE FRAMEWORK OF ELECTRON DENSITY FUNCTIONAL THEORY
Journal: SCIENTIFIC PAPERS COLLECTION OF THE ANGARSK STATE TECHNICAL UNIVERSITY
Volume 2019 № 1
, 2019
Rubrics: CHEMISTRY AND CHEMICAL TECHNOLOGY
Authors:
1.
Russian Federation
Type:
Article
Pages:
from 82
to 87
Status:
Published
Received:
05.12.2019
Accepted:
18.12.2019
Published:
18.12.2019
Subject area:
UDK 51 Математика
GRNTI 06.35 Учетно-экономические науки
GRNTI 06.39 Наука управления экономикой
GRNTI 06.35 Учетно-экономические науки
GRNTI 06.39 Наука управления экономикой
Language:
Russian
Keywords:
azoles, phosphols, phosphazoles, 15N and 31P NMR chemical shifts, coupled cluster with singlet and doublet amplitudes, Jensen basis sets.
Abstract (English):
Developed and tested computational schemes for calculating the screening constants and chemical shifts of 15N and 31P NMR in the series of azoles, phosphols and phosphazoles in comparison with experimental data. A new highly efficient computational scheme has been proposed, in which the non-correlation part of the chemical shift is calculated at the Hartree-Fock level in the Jensen penta-split, with diffuse functions, aug-pcS-4, while the correlation part is calculated using the coupled cluster method with singlet and doublet amplitudes with the addition of triplet perturbations in a much smaller triplet-split Jensen basis with diffuse functions, aug-pcS-2.
Developed and tested computational schemes for calculating the screening constants and chemical shifts of 15N and 31P NMR in the series of azoles, phosphols and phosphazoles in comparison with experimental data. A new highly efficient computational scheme has been proposed, in which the non-correlation part of the chemical shift is calculated at the Hartree-Fock level in the Jensen penta-split, with diffuse functions, aug-pcS-4, while the correlation part is calculated using the coupled cluster method with singlet and doublet amplitudes with the addition of triplet perturbations in a much smaller triplet-split Jensen basis with diffuse functions, aug-pcS-2.
Keywords:
azoles, phosphols, phosphazoles, 15N and 31P NMR chemical shifts, coupled cluster with singlet and doublet amplitudes, Jensen basis sets.
azoles, phosphols, phosphazoles, 15N and 31P NMR chemical shifts, coupled cluster with singlet and doublet amplitudes, Jensen basis sets.
