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A new unconventional halogen bond CX···HM between HCCX (X = Cl and Br) and HMH (M = Be and Mg): An ab initio study
Author(s) -
Li QingZhong,
Dong Xu,
Jing Bo,
Li WenZuo,
Cheng JianBo,
Gong BaoAn,
Yu ZhiWu
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21451
Subject(s) - halogen bond , halogen , chemistry , natural bond orbital , atom (system on chip) , crystallography , hydride , three center two electron bond , bond energy , bond strength , ab initio , computational chemistry , bond order , bond length , molecule , crystal structure , density functional theory , metal , organic chemistry , alkyl , adhesive , layer (electronics) , computer science , embedded system
Abstract In this article, a new type of halogen‐bonded complex YCCX···HMY (X = Cl, Br; M = Be, Mg; Y = H, F, CH 3 ) has been predicted and characterized at the MP2/aug‐cc‐pVTZ level. We named it as halogen‐hydride halogen bonding. In each YCCX···HMY complex, a halogen bond is formed between the positively charged X atom and the negatively charged H atom. This new kind of halogen bond has similar characteristics to the conventional halogen bond, such as the elongation of the CX bond and the red shift of the CX stretch frequency upon complexation. The interaction strength of this type of halogen bond is in a range of 3.34–10.52 kJ/mol, which is smaller than that of dihydrogen bond and conventional halogen bond. The nature of the electrostatic interaction in this type of halogen bond has also been unveiled by means of the natural bond orbital, atoms in molecules, and energy decomposition analyses. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010