1.
Phys Chem Chem Phys
; 18(37): 25791-25795, 2016 Sep 21.
Article
in English
| MEDLINE
| ID: mdl-27711596
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.