Theoretical studies of the complexes of benzene and pyrene with water and of benzene with formic acid, ammonia, and methane

Jean-Luc Bredas*, G. B. Street

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

80 Scopus citations

Abstract

We present ab initio quantum-chemical calculations including correlation effects via second-order Møller-Plesset perturbation theory, of the structures of the complexes that benzene forms with water, ammonia, methane, and formic acid, and of the pyrene-water complex. We describe our results for a number of complex structures, including symmetric and nonsymmetric configurations, in which the aromatic molecule acts as proton acceptor. In some instances, configurations where benzene is the proton donor are also investigated. Series of calculations are performed in order to assess the energy required for the Lewis acid molecule to move on top of benzene or pyrene. Our results are compared to available experimental data on the geometries and relative binding energies of these complexes.

Original languageEnglish (US)
Pages (from-to)7291-7299
Number of pages9
JournalThe Journal of Chemical Physics
Volume90
Issue number12
DOIs
StatePublished - Jan 1 1989

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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