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

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.

published proceedings

  • Phys Chem Chem Phys

author list (cited authors)

  • Ninkovi, D. B., Vojislavljevi-Vasilev, D. Z., Medakovi, V. B., Hall, M. B., Brothers, E. N., & Zari, S. D.

citation count

  • 36

complete list of authors

  • Ninković, DB||Vojislavljević-Vasilev, DZ||Medaković, VB||Hall, MB||Brothers, EN||Zarić, SD

publication date

  • September 2016