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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
Cooperativity in bifurcated lithium-bonded complexes: A DFT study
Type
JournalPaper
Keywords
Bifurcated lithium bond Cooperativity DFT QTAIM MBIE
Year
2016
Journal Chemical Physics Letters
DOI
Researchers Mohammad Solimannejad ، MD Esrafili ، Forough Rezaie

Abstract

Density functional theory calculations at the B3LYP/6-311++G(d,p) level are performed to analyze intermolecular interactions in complexes connected via bifurcated lithium bonds. Linear (LiN(CHO)2)2–7 clusters are chosen as a model system in the present study. Stabilization energies for these clusters are in the range of 42.59 to 334.05 kcal mol1. Cooperativity effects based on energy and dipole moment are computed for these clusters. The contraction of Li  O binding distances along with an increase in the magnitude of stabilization energies with the cluster size can be regarded as a signature of cooperative effects in these systems.