2024 : 4 : 15
Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University


Theoretical study of the complementarity in halogen–bonded complexes involving nitrogen and halogen as negative sites
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Journal Journal of Molecular Modeling
Researchers MD Esrafili ، Mahshad Vakili ، Mohammad Solimannejad


This article analyzes the interplay between X···N and X···X halogen bonds interactions in NCX···NCX···XCH3 complexes, where X=Cl and Br. To better understand the properties of these systems, the corresponding dyads were also studied. These effects are studied theoretically in terms of geometric and energetic features of the complexes, which are computed by ab initio methods. The estimated values of cooperative energy (E coop) are all negative with much larger E coop in absolute value for the NCBr···NCBr···BrCH3 system. The effect of X···N on the properties of X···X is larger than that of X···X bonding on the properties of X···N. These results can be understood in terms of the electrostatic potentials of the negative sites with which the positive regions on the halogens are interacting. The nature of halogen bond interactions of the complexes is analyzed using parameters derived from the energy decomposition analysis.