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1 H and 13 C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory

2014; Wiley; Volume: 35; Issue: 18 Linguagem: Inglês

10.1002/jcc.23638

1096-987X

Gregory K. Pierens,

Free Radicals and Antioxidants

Calculation of NMR chemical shifts and coupling constants using quantum mechanical calculations [density functional theory (DFT)], has become a very popular tool for the determination of conformation and the assignment of stereochemistry within a molecule. We present the scaling factors (linear regression parameters) from 10 DFT methods for 10 commonly used NMR solvents using the same set of reference compounds. The results were compared with the corresponding gas‐phase calculations to assess the inclusion of the polarizable continuum model for solvent effects. © 2014 Wiley Periodicals, Inc.