AIM and ELF Analyses of Halogen Bonding in NCS:BrCl Complexes

作者：Li Xiaoyan; Sun Jie; Zhang Xueying; Zeng Yanli; Zheng Shijun; Meng Lingpeng^*

来源：Chinese Journal of Chemistry, 2011, 29(11): 2416-2420.

DOI：10.1002/cjoc.201100055

• NCS radical
• halogen bonding
• molecular electrostatic potentials
• atoms in molecules
• electron-localization function

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 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.

• 出版日期2011-11
• 单位河北师范大学