Evaluation of Approximate Exchange-Correlation Functionals in Predicting One-Bond 31P鈥?sup>1H NMR Indirect Spin鈥揝pin Coupling Constants
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- 作者：Bimal Pudasaini ; Benjamin G. Janesko
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2013
- 出版时间：March 12, 2013
- 年：2013
- 卷：9
- 期：3
- 页码：1443-1451
- 全文大小：404K
- 年卷期：v.9,no.3(March 12, 2013)
- ISSN：1549-9626
文摘
This work benchmarks density functional theory, with several different exchange-correlation functionals, for prediction of isotropic one-bond phosphorus鈥揾ydrogen NMR spin鈥搒pin 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 31P鈥?sup>1H SSCCs.