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Solvent optimization and conformational flexibility effects on 1 H and 13 C NMR scaling factors
Author(s) -
Merrill Amy T.,
Tantillo Dean J.
Publication year - 2020
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4986
Subject(s) - scaling , chemistry , chlorobenzene , solvent effects , solvent , dispersion (optics) , computational chemistry , polarizable continuum model , molecule , polarizability , proton nmr , chemical physics , stereochemistry , organic chemistry , physics , optics , geometry , mathematics , catalysis
The effects of including (a) implicit solvent in geometry optimizations, (b) conformationally flexible molecules in test sets, and (c) empirical dispersion D3(BJ) on scaling factors for predicting 1 H and 13 C NMR chemical shifts were explored. Scaling factors with optimizations performed in the gas phase and with a Polarizable Continuum Model (PCM) solvent model were obtained for 12 organic solvents, including 2,2,2‐trifluroethanol and chlorobenzene, for which scaling factors have been developed for the first time. Scaling factors for aromatic solvents were split into primary and secondary scaling factors to account for CH–π effects. Including empirical dispersion D3(BJ) did not lead to significant improvement.