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

Research output: Contribution to journalArticle

16 Citations (Scopus)

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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Benzene
Dimers
cyclohexane
benzene
dimers
interactions
Crystal structure
Databases
crystal structure
Cyclohexane
energy

ASJC Scopus subject areas

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

Cite this

Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. / Ninković, D. B.; Vojislavljević-Vasilev, D. Z.; Medaković, V. B.; Hall, M. B.; Brothers, Edward; Zarić, S. D.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 37, 2016, p. 25791-25795.

Research output: Contribution to journalArticle

Ninković, D. B. ; Vojislavljević-Vasilev, D. Z. ; Medaković, V. B. ; Hall, M. B. ; Brothers, Edward ; Zarić, S. D. / Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 37. pp. 25791-25795.
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