Enhancement of Iodine-Hydride Interaction by Substitution and Cooperative Effects in NCX-NCI-HMY Complexes

The NCX‐NCI‐HMY (X=H, Cl, Br, I, Li; M=Be, Mg; Y=H, Li, Na) trimers are investigated to find ways to enhance the iodine–hydride interaction. The interaction energy in the NCI–HMH dimer is −2.87 and −5.87 kcal mol−1 for M=Be and Mg, respectively. When the free H atom in the NCI–HMH dimer is replaced...

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Bibliographic Details
Published in:Chemphyschem 2012-12, Vol.13 (17), p.3997-4002
Main Authors: Li, Qing-Zhong, Sun, Liang, Liu, Xiao-Feng, Li, Wen-Zuo, Cheng, Jian-Bo, Zeng, Yan-Li
Format: Article
Language:English
Subjects:
Atoms & subatomic particles
cooperative effects
Dimerization
Electrons
halogen bonding
Halogens - chemistry
Hydrogen - chemistry
Hydrogen Bonding
Iodine - chemistry
iodine-hydride interactions
lithium bonding
Lithium Compounds - chemistry
Sodium Compounds - chemistry
Thermodynamics
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Summary:The NCX‐NCI‐HMY (X=H, Cl, Br, I, Li; M=Be, Mg; Y=H, Li, Na) trimers are investigated to find ways to enhance the iodine–hydride interaction. The interaction energy in the NCI–HMH dimer is −2.87 and −5.87 kcal mol−1 for M=Be and Mg, respectively. When the free H atom in the NCI–HMH dimer is replaced with an alkali atom, the interaction energy is enhanced greatly. When NCX is added into this dimer, the interaction energy of the iodine–hydride interaction is increased by 9–45 % and its increased percentage follows the order X=Cl
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201200430