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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
Mutual influence between conventional and unconventional lithium bonds
Type
JournalPaper
Keywords
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Year
2014
Journal Journal of Molecular Graphics and Modelling
DOI
Researchers MD Esrafili ، Parvin Fatehi ، Mohammad Solimannejad

Abstract

The interplay between conventional and unconventional lithium bonds interactions in NCLi⋯NCLi⋯XCtriple bond; length of mdashCX and CNLi⋯CNLi⋯XCtriple bond; length of mdashCX (X = H, F, Cl, Br, OH, CH3, and OCH3) complexes is studied by ab initio calculations. Cooperative effects are observed when Li⋯N(C) and Li⋯π bonds coexist in the same complex. These effects are analyzed in terms of geometric, energetic and electron charge density properties of the complexes. The cooperative effects are larger in those complexes with shorter intermolecular distances than in those with the longest ones. The electron density at the lithium bond critical points can be regarded as a good descriptor of the degree of cooperative effects. An excellent linear correlation can be obtained between the cooperative energies and the calculated spin–spin coupling constants across the lithium bonds.