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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
Single-electron aerogen bonds: Do they exist?
Type
JournalPaper
Keywords
Molecular electrostatic potential Ab initio QTAIM NBO Cooperativity
Year
2016
Journal Chemical Physics Letters
DOI
Researchers MD Esrafili ، Mohammad Solimannejad ، Fariba Mohammadian Sabet

Abstract

A novel type of r-hole interaction is characterized between some noble gas containing molecules (KrOF2, KrO3, XeOF2 and XeO3) and methyl (CH3) or ethyl (C2H5) radical by means of ab initio calculations. This interaction is named as single-electron aerogen bond (SEAB), in view of the concepts of aerogen bond and single-electron bond interactions. The properties of SEABs are studied by molecular electrostatic potential, quantum theory of atom in molecules, natural bonding orbital and noncovalent interaction index analyses. The formation of an O  H interaction tends to increase the strength of the SEAB, when they coexist in a ternary complex.