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

SAROTTI, A. M.; PELLEGRINET, S. C.

JOURNAL OF ORGANIC CHEMISTRY

AMER CHEMICAL SOC

Lugar: Washington; Año: 2012 vol. 77 p. 6059 - 6065

0022-3263

Gauge including atomic orbitals (GIAO) 1 H 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 13C NMR. This straightforward  computational  technique  involves  the  combination  of  methanol  and  benzene  as  standards.  The  studied methodology has been shown to predict 1H NMR chemical shifts efficiently at different levels of theory.