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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
Interplay between hydrogen bond and single-electron tetrel bond: H3C...COX2...HY and H3C...CSX2...HY (X = F, Cl; Y = CN, NC) complexes
Type
JournalPaper
Keywords
Cooperativity Hydrogen bonding Tetrel bond MP2
Year
2015
Journal Computational and Theoretical Chemistry
DOI
Researchers Zahra Rezaei ، Mohammad Solimannejad ، MD Esrafili

Abstract

UMP2 calculations with aug-cc-pVTZ basis set were performed to analyze intermolecular interactions in a series of ring-shaped molecular complexes formed by CH3, CO(S)X2 (X = F, Cl) and HCN(NC) which are connected via two hydrogen bonds and a single-electron tetrel bond interactions. Molecular geometries and interaction energies of triads are investigated at the UMP2/aug-cc-pVTZ computational level. Particular attention is paid to many-body interaction energies. The impacts of the hydrogen bonds on the single-electron tetrel bond in each complex are systematically investigated. The electronic properties of the complexes are analyzed using parameters derived from the atoms in molecules (AIM) methodology