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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
Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study
Type
JournalPaper
Keywords
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Year
2014
Journal Journal of Molecular Modeling
DOI
Researchers MD Esrafili ، Mahshad Vakili ، Mohammad Solimannejad

Abstract

A theoretical study was performed to examine halogen···halogen (X···X) bonds properties in crystalline dihalomethane CH2X2 compounds (X=Cl, Br and I). MP2/aug-cc-pVTZ calculations reveal that the interaction energies for CH2X2 dimers lie in the range between −3.7 and −9.9 kJ mol−1. One of the most important results of this study is that, according to symmetry-adapted perturbation theory, the X···X interactions are largely dependent on dispersion interactions. The contribution of electrostatic energy in the X···X interaction increases in the order Cl < Br < I, which is consistent with the greater amount of positive electrostatic potential on the halogen atom.