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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
Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects
Type
JournalPaper
Keywords
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Year
2013
Journal Chemical Physics Letters
DOI
Researchers MD Esrafili ، Parvin Esmaeilpour ، Fariba Mohammadian Sabet ، Mohammad Solimannejad

Abstract

The interplay between halogen bonds and lithium–π interactions is investigated in the CF3X–NCLi–C2H4, CF3X–CNLi–C2H4 and CF3X–C2H4–LiCN (X = Cl,Br,I) complexes at the MP2/aug-cc-pVTZ level. Cooperative and diminutive effects are found when halogen and lithium–π bonds coexist in the same complex. These effects are studied in terms of structural and energetic properties of the complexes. The Bader’s theory of atoms in molecules is applied to characterize the interactions and to analyze their enhancement or attenuation depending upon the variation of charge density at critical points.