Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/27551
Title: Directionality and site selectivity of N⋯Cl halogen bonding in two azaaromatic chloride crystals
Authors: Zhu, YM
Miao, TF
Yang, YY
Zhuang, DY
Zheng, KC
Wong, WT 
Keywords: DFT calculations
Directionality
Halogen bonding
Molecular electrostatic potential
Site selectivity
Issue Date: 2010
Source: Journal of molecular structure, 2010, v. 975, no. 1-3, p. 274-279 How to cite?
Journal: Journal of Molecular Structure 
Abstract: Two azaaromatic chlorides of bis-2,4-[(2-formoyl)phenoxyl]-6-chloro-[1,3,5]triazine (1) and bis-2,4-(4-carbomethoxyphenoxyl)-6-chloro-[1,3,5]triazine (2) have been synthesized and structurally characterized. The crystal structures of 1 and 2 reveal unusually short intermolecular N⋯Cl distance of 3.095(2) and 3.088(3) Å, meaning the formation of strong halogen bonding. The strengths of the intermolecular N⋯Cl halogen bonding and the molecular electrostatic potentials in these crystal structures have been calculated by Density Functional Theory Calculations. The capacities of the N⋯Cl halogen bonding, lone pair⋯π interaction, π-π stack and C-H⋯O hydrogen bonding in the directionality of supramolecular self-assembly have been analyzed by structural study and theoretical calculations. The site selectivity of the N⋯Cl halogen bonding is illustrated by the difference of electrostatic potential of the N atoms on the molecule.
URI: http://hdl.handle.net/10397/27551
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2010.04.035
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