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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
Tetrel bond cooperativity in open-chain (CH3CN)nand (CH3NC)nclusters (n = 2–7): An ab initio study
Type
JournalPaper
Keywords
Tetrel bond; Cooperativity
Year
2015
Journal Chemical Physics Letters
DOI
Researchers MD Esrafili ، Nafiseh Mohammadirad ، Mohammad Solimannejad

Abstract

tIn this work, ab initio calculations are performed to characterize cooperative effects between tetrel bondinteractions in linear (CH3CN)2–7and (CH3NC)2–7clusters. It is found that increasing the size of the clustersbrings about an important reduction in the tetrel bond distances, with the effect being most significant inthe central units. To shed more light on the cooperative phenomenon, molecular electrostatic potentialand electron density analyses are performed. According to interaction energy decomposition analysis,cooperative effects enhance the covalency of C· · ·N and C· · ·C interactions