Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

5-2008

Journal or Book Title

Journal of Physical Chemistry A

Volume

112

Issue

23

First Page

5286

Last Page

5294

DOI

10.1021/jp800107z

Abstract

This study compares the results of the general effective fragment potential (EFP2) method to the results of a previous combined coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] and symmetry-adapted perturbation theory (SAPT) study [Sinnokrot and Sherrill, J. Am. Chem. Soc., 2004, 126, 7690] on substituent effects in π−π interactions. EFP2 is found to accurately model the binding energies of the benzene−benzene, benzene−phenol, benzene−toluene, benzene−fluorobenzene, and benzene−benzonitrile dimers, as compared with high-level methods [Sinnokrot and Sherrill, J. Am. Chem. Soc., 2004, 126, 7690], but at a fraction of the computational cost of CCSD(T). In addition, an EFP-based Monte Carlo/simulated annealing study was undertaken to examine the potential energy surface of the substituted dimers.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 112 (2008): 55286, doi:10.1021/jp800107z. Copyright 2008 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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