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Is a MH (M = Be and Mg) radical a better electron donor in halogen‐hydride interaction?: A theoretical comparison with HMH
Author(s) -
Bai Xiangbin,
Li Qingzhong,
Li Ran,
Cheng Jianbo,
Li Wenzuo
Publication year - 2012
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.24279
Subject(s) - halogen , hydride , chemistry , halogen bond , electron , molecule , crystallography , computational chemistry , physics , organic chemistry , quantum mechanics , hydrogen , alkyl
Quantum chemical calculations have been performed to investigate the complexes of HMHXCCH, HMHXCF 3 , MHXCCH, and MHXCF 3 (M = Be and Mg; X = Cl, Br, and I) at the MP2/aug‐cc‐pVTZ level. The geometrical, energetic, and spectroscopic parameters were analyzed for these complexes. The results show that the MH is a better electron donor in the halogen‐hydride interaction than HMH. The enhancement of halogen‐hydride interaction increases in the order of Cl < Br < I, Be < Mg, and XCCH < XCF 3 . The halogen‐hydride interaction was understood with natural bond orbital, atoms in molecules, and electrostatic potentials. © 2012 Wiley Periodicals, Inc.