Performance of DFT hybrid functionals in the theoretical treatment of H-bonds:: Analysis term-by-term

被引:10
作者
Guadarrama, Patricia [1 ]
Soto-Castro, Delia [1 ]
Rodriguez-Oter, Jesus [2 ]
机构
[1] Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico
[2] Univ Santiago de Compostela, Fac Quim, Dept Quim Fis, Santiago De Compostela 15782, Spain
关键词
DFT; hybrid functional; H-bonds; host-guest complexes; exchange-correlation;
D O I
10.1002/qua.21442
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
The performance of DFT to reproduce noncovalent interactions like H-bonds was assessed. Three DFT hybrid functionals (B3LYP, BHandHLYP from Jaguar5.5, and BHandHLYP from G03) were used to calculate the interaction energies and H-bond distances of several host-guest complexes theoretically designed. Two reference systems (whose experimental data were available) were also calculated at the same levels of theory. In all the cases B3LYP and BHandHLYP from G03 gave rather the same results of interaction energy and distances, whereas the functional BHandHLYP from Jaguar5.5 overestimated the interaction energies and underestimated the H-bond distances. Considering the construction of each functional, the terms responsible for such differences are the gradient correction to the exchange functional (Becke88) and the correlation functional (VWN, LYP) and not the Hartree-Fock contribution. (C) 2007 Wiley Periodicals, Inc.
引用
收藏
页码:229 / 237
页数:9
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