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

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

2007-07-23

arxiv.org/abs/0707.3393v1

J. Hooper et al, Chem. Phys. Chem. 9, 891 (2008)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures

Scientific paper

10.1063/1.2833065

We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ 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 are in generally good agreement with coupled-cluster calculations, though equilibrium distances are consistently overpredicted when using the revPBE functional for exchange. The new functional correctly predicts changes in energy upon addition of halogen substituents.

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