Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer

D. B. Ninković, D. Z. Vojislavljević-Vasilev, V. B. Medaković, M. B. Hall, Edward Brothers, S. D. Zarić

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Abstract

Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol-1, which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol-1) indicating the importance of aliphatic-aromatic interactions.

Original languageEnglish
Pages (from-to)25791-25795
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number37
DOIs
Publication statusPublished - 2016

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ASJC Scopus subject areas

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

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