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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
Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters
Type
JournalPaper
Keywords
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Year
2013
Journal Journal of Chemistry
DOI
Researchers Abedien Zebardasti ، Nahid Zare ، Masoumeh Arabpour ، Ali Kakanejadifard ، Mohammad Solimannejad

Abstract

Ab initio calculations were used to analyze interactions of with 1–4 molecules of NH3 at the MP2/6-311++G(d,p) and the B3LYP/6-311++G(d,p) computational levels. In addition to H3B–H⋯H–NH2 dihydrogen bond, the H2N–H⋯NH3 hydrogen bonds were also predicted in clusters. Negative cooperativity in clusters constructed from mixed H3B–H⋯H–NH2 dihydrogen and H2N–H⋯NH3 hydrogen bonds are more remarkable. The negative cooperativity increases with size and number of hydrogen bonds in cluster. The B–H stretching frequencies show blue shifts with respect to cluster formation. Greater blue shift in stretching frequencies was predicted for B–H bonds which did not contribute to dihydrogen bonding with NH3 molecules. The structures were analyzed with the atoms in molecules (AIM) methodology.