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Computational 1 H and 13 C NMR of strychnobaillonine: On the way to larger molecules calculated at lower computational costs
Author(s) -
Semenov Valentin A.,
Krivdin Leonid B.
Publication year - 2021
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.5088
Subject(s) - chemistry , chemical shift , molecule , carbon 13 nmr , nuclear magnetic resonance spectroscopy , root mean square , nmr spectra database , computational chemistry , stereochemistry , spectral line , organic chemistry , physics , quantum mechanics , astronomy
The 1 H and 13 C NMR chemical shifts of strychnobaillonine, a very large dimeric indole alkaloid, consisting of as many as 46 nonhydrogen atoms, were calculated with using the established earlier the most effective computational protocol, PBE0/pcSseg‐2//pcseg‐2. A very good result was achieved at this level, characterized by the root mean square deviation of only 0.14 ppm for protons and 2.4 ppm for carbons, which enabled the verification of the configurations of its all 13 asymmetrical centers. Essential deviations of the calculated and experimental 1 H NMR spectrum of strychnobaillonine were established in several cases, which enabled the performance of some additional NMR assignments and reassignments of the originally proposed structure.