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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
A Computational Study of 1 : 1 and 1 : 2 Complexes of Naphthalene with Dimethyl Ether
Type
JournalPaper
Keywords
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Year
2014
Journal Zeitschrift für Physikalische Chemie
DOI
Researchers Mohammad Solimannejad ، Zeinab Korkani ، MD Esrafili

Abstract

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⋯O and CH⋯π 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.