Premium
Enhancement of Iodine–Hydride Interaction by Substitution and Cooperative Effects in NCX–NCI–HMY Complexes
Author(s) -
Li QingZhong,
Sun Liang,
Liu XiaoFeng,
Li WenZuo,
Cheng JianBo,
Zeng YanLi
Publication year - 2012
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.201200430
Subject(s) - trimer , chemistry , dimer , hydride , interaction energy , cooperativity , crystallography , natural bond orbital , atom (system on chip) , alkali metal , iodine , stereochemistry , computational chemistry , metal , molecule , organic chemistry , density functional theory , biochemistry , computer science , embedded system
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