title: Evaluation of Approximate Exchange-Correlation Functionals in Predicting One-Bond (31)P-(1)H NMR Indirect Spin-Spin Coupling Constants.
abstract: This work benchmarks density functional theory, with several different exchange-correlation functionals, for prediction of isotropic one-bond phosphorus-hydrogen NMR spin-spin coupling constants (SSCCs). Our test set consists of experimental SSCCs from 30 diverse molecules representing multiple phosphorus bonding environments. The results suggest the importance of a balance between the choice of correlation functional and the admixture of nonlocal exchange. Overall, standard DFT methods appear to suffice for usefully accurate predictions of (31)P-(1)H SSCCs.
authors.affiliation: Texas Christian University , 2800 South University Drive, Fort Worth, Texas 76129, United States.
authors.forename: Bimal
authors.initials: B
authors.lastname: Pudasaini
authors.affiliation: Texas Christian University , 2800 South University Drive, Fort Worth, Texas 76129, United States.
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Janesko