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

ABSTRACT: Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent 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.