HIGH-PRECISION CALCULATION OF 1H AND 13C NMR CHEMICAL SHIFTS OF STRICHNINA ALKALOIDS
Rubrics: CHEMISTRY AND CHEMICAL TECHNOLOGY
Authors:
1.
Russian Federation
Type:
Article
Pages:
from 40
to 42
Status:
Published
Received:
29.04.2021
Accepted:
10.01.2022
Published:
10.01.2022
Subject area:
GRNTI 31.01 Общие вопросы химии
Language:
Russian
Keywords:
The calculation of 1H and 13C NMR chemical shifts in the series of strychnine alkaloids using the Purdue-Burke-Ernzerhof functional, PBE0, with segmented Jensen basis sets of threefold splitting level pcSseg-2 and pcseg-2, PBE0 / pcSg-2 // pcseg-2.
Abstract (English):
The calculation of 1H and 13C NMR chemical shifts in the series of strychnine alkaloids using the Purdue-Burke-Ernzerhof functional, PBE0, with segmented Jensen basis sets of threefold splitting level pcSseg-2 and pcseg-2, PBE0 / pcSg-2 // pcseg-2.
The calculation of 1H and 13C NMR chemical shifts in the series of strychnine alkaloids using the Purdue-Burke-Ernzerhof functional, PBE0, with segmented Jensen basis sets of threefold splitting level pcSseg-2 and pcseg-2, PBE0 / pcSg-2 // pcseg-2.
Keywords:
The calculation of 1H and 13C NMR chemical shifts in the series of strychnine alkaloids using the Purdue-Burke-Ernzerhof functional, PBE0, with segmented Jensen basis sets of threefold splitting level pcSseg-2 and pcseg-2, PBE0 / pcSg-2 // pcseg-2.
The calculation of 1H and 13C NMR chemical shifts in the series of strychnine alkaloids using the Purdue-Burke-Ernzerhof functional, PBE0, with segmented Jensen basis sets of threefold splitting level pcSseg-2 and pcseg-2, PBE0 / pcSg-2 // pcseg-2.
1. Krivdin, L.B. Theoretical calculations of carbon-hydrogen spin-spin coupling constants. // Prog. NMR Spectrosc. 2018, 108
