Application of the multi-standard methodology for calculating 1H NMR chemical shifts.
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 (13)C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict (1)H NMR chemical shifts efficiently at different levels of theory.
Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario (2000), Argentina. sarotti@iquir-conicet.gov.ar
Ariel M
AM
Sarotti
Silvina C
SC
Pellegrinet
D001554:Benzene / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D000432:Methanol / Q000737:chemistry; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D012015:Reference Standards
D009930:Organic Chemicals; D011522:Protons; D001554:Benzene; D000432:Methanol