Interactions of stacked aromatics have proven applicable in various biological and chemical systems.  Arene-arene interactions have been investigated through experimental approaches in various systems as well as through theoretical studies of simplified arene-arene systems, which are used to further elucidate the specific nature of these interactions on a molecular level.            As a continuation of our previously published study of benzene-substituted benzene dimers in a parallel face-to-face conformation, we present in this work an extensive study of electron-rich and electron-deficient aromatic systems via studies of substituted benzene-hexamethylbenzene and substituted benzene-hexafluorobenzene dimers, respectively.  Symmetry adapted perturbation theory (SAPT) calculations have afforded decomposition of computationally obtained binding energies of these aromatic systems into their energetic components, thus allowing detailed analysis of relative energetic contributions.   Substituent effects have been analyzed using Hammett electronic parameters, sm and sp, as well as specific energetic components as revealed through SAPT energy decomposition studies.

Binding energies of electron-rich and electron-deficient stacked arene-arene complexes: Substituent effects and SAPT analysis

247th National Meeting (2014)

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