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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
Ab initio study of ternary radical–molecule complexes between HCN(HNC) and HO(HS) species
Type
JournalPaper
Keywords
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Year
2013
Journal Structural Chemistry
DOI
Researchers Mohammad Solimannejad ، Saber Ghafari

Abstract

MP2 calculations with the cc-pVTZ basis set were used to analyze the intermolecular interactions in ternary radical–molecule complexes between HCN(HNC) and HO(HS) species, in gas phase and in water media. Particular attention was given to parameters such as the cooperative energies and many-body interaction energies. The results indicate that hydrogen bonding between two HCN(HNC) molecules gives more stability to triads than hydrogen bonding between HCN(HNC) and OH(SH) species. The electronic properties of the complexes were analyzed using the parameters derived from the atoms in molecules methodology. The water media has an enhancing influence on the stabilities of studied clusters versus the ones obtained in gas phase.