The Nature of Halogen Bonds in (N∙∙∙X∙∙∙N) + Complexes: A Theoretical Study
作者： Ali Ebrahimi , Hafez Razmazma , Hojat Samareh Delarami
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摘要: The effects of substituents on the symmetry and nature halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X Cl, Br, I) complexes. Some structural parameters, energy data electronic properties were explored with density functional theory (DFT) calculations. In addition, electrostatic potentials used estimation strength bonds. Results indicate an enhancement effect electron-withdrawing size σ-hole a diminishing minimum negative potential (VS,min). A good correlation is observed between strengths two N···X Furthermore, results unveiled changing indicated that have tremendous covalent character addition to usually considered
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