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The Prominent Enhancing Effect of the Cation–π Interaction on the Halogen–Hydride Halogen Bond in M 1 ⋅⋅⋅C 6 H 5 X⋅⋅⋅HM 2
Author(s) -
Li Ran,
Li Qingzhong,
Cheng Jianbo,
Liu Zhenbo,
Li Wenzuo
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100237
Subject(s) - halogen , hydride , halogen bond , chemistry , binding energy , natural bond orbital , interaction energy , bond energy , crystallography , metal , inorganic chemistry , computational chemistry , photochemistry , molecule , density functional theory , atomic physics , organic chemistry , alkyl , physics
We designed M 1 ⋅⋅⋅C 6 H 5 X⋅⋅⋅HM 2 (M 1 =Li + , Na + ; X=Cl, Br; M 2 =Li, Na, BeH, MgH) complexes to enhance halogen–hydride halogen bonding with a cation–π interaction. The interaction strength has been estimated mainly in terms of the binding distance and the interaction energy. The results show that halogen–hydride halogen bonding is strengthened greatly by a cation–π interaction. The interaction energy in the triads is two to six times as much as that in the dyads. The largest interaction energy is −8.31 kcal mol −1 for the halogen bond in the Li + ⋅⋅⋅C 6 H 5 Br⋅⋅⋅HNa complex. The nature of the cation, the halogen donor, and the metal hydride influence the nature of the halogen bond. The enhancement effect of Li + on the halogen bond is larger than that of Na + . The halogen bond in the Cl donor has a greater enhancement than that in the Br one. The metal hydride imposes its effect in the order HBeH