¹H/¹³C chemical shift calculations for biaryls: DFT approaches to geometry optimization.

ABSTRACT: Twelve common density functional methods and seven basis sets for geometry optimization were evaluated on the accuracy of ¹H/¹³C NMR chemical shift calculations for biaryls. For these functionals, ¹H shifts calculations for gas phase optimized geometries were significantly less accurate than those for in-solution optimized structures, while ¹³C results were not strongly influenced by geometry optimization methods and solvent effects. B3LYP, B3PW91, mPW1PW91 and ωB97XD were the best-performing functionals with lowest errors; among seven basis sets, DGDZVP2 and 6-31G(d,p) outperformed the others. The combination of these functionals and basis sets resulted in high accuracy with CMAE_min = 0.0327 ppm (0.76%) and 0.888 ppm (0.58%) fo

SUBMITTER: Nguyen TT 

PROVIDER: S-EPMC8479412 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature