Predicting C-H/π interactions with nonlocal density functional theory

被引：36

作者：

Hooper, Joe ^{[1
]}

Cooper, Valentino R. ^{[2
]}

Thonhauser, Timo ^{[2
]}

Romero, Nichols A. ^{[3
]}

Zerilli, Frank ^{[1
]}

Langreth, David C. ^{[2
]}

机构：

[1] USN, Ctr Surface Warfare, Indian Head, MD 20640 USA

[2] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[3] USA, Res Lab, Aberdeen Proving Ground, MD 21005 USA

来源：

CHEMPHYSCHEM | 2008年 / 9卷 / 06期

关键词：

ab initio calculations; aromatic compounds correlation energy; density functional calculations; hydrogen bonding;

D O I：

10.1002/cphc.200700715

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：

We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, namely the weak bond between an aromatic T system and an aliphatic C-H group. The new functional is a significant improvement over traditional density functionals, providing results which compare favorably to high-level quantum-chemistry techniques, but at considerably lower computational cost. Interaction energies in several model C-H/pi systems ore in good general agreement with coupled-cluster calculations, though equilibrium distances are consistently overpredicted when using the revPBE functional for exchange. The new functional predicts changes in energy upon addition of halogen substituents correctly.

引用

页码：891 / 895

页数：5

共 38 条

[1] A density-functional model of the dispersion interaction [J].