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Some measures for mediating the strengths of halogen bonds with the B–B bond in diborane(4) as an unconventional halogen acceptor
Author(s) -
Zhuo Hongying,
Yu Hong,
Li Qingzhong,
Li Wenzuo,
Cheng Jianbo
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24533
Subject(s) - halogen , diborane , halogen bond , chemistry , acceptor , crystallography , atom (system on chip) , bond order , boranes , boron , computational chemistry , bond length , organic chemistry , crystal structure , alkyl , physics , computer science , embedded system , condensed matter physics
A series of halogen‐bonded complexes with diborane(4) 1 and its derivatives (Li 2 , methyl 3 , CN 4 ) as the halogen acceptors as well as with XCN, XCCH, XCF 3 , XF (X = Cl, Br, I) as the halogen donors have been investigated by means of quantum chemical calculations at the MP2/aug‐cc‐pVTZ level. The result shows that the BB bond is a good electron donor in halogen bonding, particularly for the halogen donor XF. Interestingly, for the halogen donor XF, the halogen bond becomes stronger in order of IF < BrF < ClF. It is found that the addition of electron‐donating substituents greatly strengthens the halogen bonding interaction to the point where it exceeds that of the majority of H‐bonds. When the N atom in 2 ‐BrCN is combined with another interaction, its strength has a further increase due to the cooperative effect. This study combines the boron compounds with halogen bonds and would be significant for expanding their applied fields. © 2013 Wiley Periodicals, Inc.