Application of the Multi-standard Methodology for Calculating H-1 NMR Chemical Shifts

作者：Sarotti Ariel M^*; Pellegrinet Silvina C

来源：Journal of Organic Chemistry, 2012, 77(14): 6059-6065.

DOI：10.1021/jo3008447

Gauge including atomic orbitals (GIAO) H-1 NMR chemical shift calculations have been performed for 66 organic compounds at 72 different levels of theory using the multi-standard approach (MSTD) previously developed for C-13 NMR This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict H-1 NMR chemical shifts efficiently at different levels of theory.

• 出版日期2012-7-20