Premium
AIM and ELF Analyses of Halogen Bonding in NCS:BrCl Complexes
Author(s) -
Li Xiaoyan,
Sun Jie,
Zhang Xueying,
Zeng Yanli,
Zheng Shijun,
Meng Lingpeng
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201100055
Subject(s) - chemistry , halogen , molecule , atom (system on chip) , thiocyanate , electron localization function , halogen bond , valence (chemistry) , atoms in molecules , valence electron , quantum chemical , crystallography , electron , computational chemistry , inorganic chemistry , organic chemistry , alkyl , physics , quantum mechanics , computer science , embedded system
The nature of halogen bonding in five complexes formed between the thiocyanate (NCS) radical and a BrCl molecule was analyzed by quantum theory of atoms in molecules (QTAIM) and electron‐localization function (ELF) in this paper. The calculated results show that the geometry of the halogen atom bonded at the N‐atom is stable than those bonded at S‐ or C‐atom. The molecular electrostatic potentials determine the geometries and stabilities of the complexes. The valence basin of the S‐ or N‐atom in the electron‐donating NCS radical is compressed and its population decreases during the process of formation of the halogen‐bonded complexes.