Evaluation of Approximate Exchange-Correlation Functionals in Predicting One-Bond 31P-1H NMR Indirect Spin-Spin Coupling Constants

被引：12

作者：

Pudasaini, Bimal ^{[1
]}

Janesko, Benjamin G. ^{[1
]}

机构：

[1] Texas Christian Univ, Ft Worth, TX 76129 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2013年 / 9卷 / 03期

关键词：

GENERALIZED GRADIENT APPROXIMATION; MAIN-GROUP THERMOCHEMISTRY; PHOSPHORUS-CARBON BOND; BASIS-SET DEPENDENCE; DENSITY FUNCTIONALS; CORRELATION-ENERGY; DFT CALCULATIONS; NONCOVALENT INTERACTIONS; ADJUSTABLE-PARAMETERS; ADIABATIC CONNECTION;

D O I：

10.1021/ct3010613

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 P-31-H-1 SSCCs.

引用

页码：1443 / 1451

页数：9

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