A computational study of 1:1 and 1:2 clusters of NAP and DME

Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

ISPTC20_172

تاریخ نمایه سازی: 2 تیر 1397

Abstract:

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.

Authors

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