Modeling pi-pi interactions with the effective fragment potential method: The benzene dimer and substituents

TitleModeling pi-pi interactions with the effective fragment potential method: The benzene dimer and substituents
Publication TypeJournal Article
Year of Publication2008
AuthorsSmith QA, Slipchenko LV, Gordon MS
Journal TitleJournal of Physical Chemistry A
Volume112
Pages5286-5294
Date PublishedJun
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberISI:000256492200034
KeywordsAB-INITIO LIMIT, chemistry, COUPLED-CLUSTER, density-functional theory, INTERACTION ENERGIES, MOLECULAR, recognition, solvation, STACKING INTERACTIONS, VAN-DER-WAALS, water
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,pi-pi 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.

DOI10.1021/jp800107z
Alternate JournalJ. Phys. Chem. A