Development of a 13C NMR Chemical Shift prediction procedure using B3LYP/cc-pVDZ and empirically derived systematic error correction terms: A Computational Small Molecule Structure Elucidation Method.
Xin, Dongyue, Sader, C. Avery, Choudhary, Om, Jones, Paul-James, Wagner, Klaus, Tautermann, Christofer S., Yang, Zheng, Busacca, Carl A., Saraceno, Reggie, Fandrick, Keith R., Gonnella, Nina C., HorspLanguage:
english
Journal:
The Journal of Organic Chemistry
DOI:
10.1021/acs.joc.7b00321
Date:
April, 2017
File:
PDF, 874 KB
english, 2017