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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 interplay between hydride bonding and cation–π interactions: H-Mg-H···X···Y triads (X = Li+, Na+, Y = C2H2, C2H4, C6H6) as model systems
Type
JournalPaper
Keywords
Cation–π systems, cooperative, diminutive, many-body interaction energy, QTAIM
Year
2017
Journal MOLECULAR PHYSICS
DOI
Researchers Mohammad Solimannejad ، Seyyedeh Marziyeh Hosseini ، Abedien Zebardasti

Abstract

In the present study, H-Mg-H···X···Y (X = Li+, Na+ and Y = C2H2, C2H4, C6H6) triads have been investigated at MP2/6-311++G(2d,2p) computational level to characterise cooperative effects between hydride bonding and cation–π interactions. Molecular geometries, binding energies, cooperative energies and many-body interaction energies were evaluated. The diminutive energy values in triads with Li+ are larger than respective values in triads with Na+. The electronic properties of the complexes are analysed using parameters derived from the quantum theory of atoms in molecules methodology.