A Computational Study of 1: 1 and 1: 2 Complexes of Naphthalene with Dimethyl Ether

作者：Solimannejad Mohammad^*; Korkani Zeinab; Esrafili Mehdi D

来源：Zeitschrift für Physikalische Chemie, 2014, 228(1): 115-125.

DOI：10.1515/zpch-2014-0437

• Hydrogen Bonding
• Naphthalene
• Dimethyl Ether
• QTAIM
• EDA

Density functional theory calculations were used to analyze the interactions in 1 : 1 and 1 : 2 complexes of naphthalene (NAP) with dimethyl ether (DME). The structures of complexes have been determined using M05-2X density functional and the aug-cc-pVDZ basis set. The structures obtained were analyzed with the quantum theory of atoms in molecules (QTAIM), the energy decomposition analysis, 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 center dot center dot center dot O and CH center dot center dot center dot pi hydrogen bonds. Interaction energies of the 1 : 1 and 1 : 2 complexes are in the range 9-12 kJ mol(-1) and 20-27 kJ mol(-1), respectively, at the M05-2x /aug-cc-pVDZ level of theory.

• 出版日期2014-2