HIGH-PRECISION CALCULATION OF 1H AND 13C NMR CHEMICAL SHIFTS OF STRICHNINA ALKALOIDS
2021 ◽
Vol 1
(1)
◽
pp. 40-42
Keyword(s):
13C Nmr
◽
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.