Open AccessHIGH-PRECISION CALCULATION OF 1H AND 13C NMR CHEMICAL SHIFTS OF STRICHNINA ALKALOIDS
Author(s) -
Leonid B. Krivdin,
Valentin A. Semenov
Publication year - 2021
Publication title -
sovremennye tehnologii i naučno-tehničeskij progress
Language(s) - English
Resource type - Journals
ISSN - 2686-9896
DOI - 10.36629/2686-9896-2021-1-1-40-42
Subject(s) - chemical shift , carbon 13 nmr , strychnine , computational chemistry , chemistry , stereochemistry , biochemistry
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.