Nature of the water/aromatic parallel alignment interactions
Mariusz P. Mitoraj, Goran V. Janjić, Vesna B. Medaković, Dušan Ž. Veljković, Artur Michalak, Snežana D. Zarić and Miloš K. Milčić
Article first published online: 13 NOV 2014 | DOI: 10.1002/jcc.23783
The nature of interactions in parallel water/benzene complexes is investigated using ab initio calculations and energy decomposition methods. The calculated energies of the interactions are significant at large horizontal displacement. These interactions are stronger than CH…O water/benzene interactions, but weaker than OH…π interactions. Both energy decomposition methods, SAPT and ETS-NOCV, agree that electrostatic is the most important force, responsible for bonding in water/benzene parallel complexes at large horizontal displacement.