Zeinab Korkani - Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, Arak, Iran
Mohammad Solimannejad - Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, Arak, Iran

DFT calculations at M05-2X computational level using aug-cc-pVDZ basis set were used to analyze the interactions in 1:1 and 1:2 complexes of naphthalene (NAP) with dimethyl ether (DME). The structures obtained have been analyzed with the Atoms in Molecules (AIM), and many-body interaction energies methodologies. Two minima were located on the potential energy surface of the 1:1 complexes. Four different structures have been obtained for the 1:2 complexes. Two types of interactions are observed, CH···O and CH···π hydrogen bonds. Stabilization energies of the 1:1 and 1:2 clusters including BSSE and ZPE are in the range 9–12 kJ mol-1 and 20–27 kJ mol-1 respectively at M05-2x/aug-cc-pVDZ computational level.

Hydrogen bonding ; AIM