Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
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Hall, Michael B.
Brothers, E. N.
Zarić, Snežana D.
Article (Published version)
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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.
Source:Physical Chemistry Chemical Physics, 2016, 18, 37, 25791-25795
- Royal Soc Chemistry, Cambridge
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
- NPRP grant from the Qatar National Research Fund (Qatar Foundation) [NPRP8-425-1-087]