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题名: Simultaneous interactions of amphoteric halogen in XY (X = Cl, Br and Y = F, Cl, Br) with C and O atoms of CO2 in ring-shaped CO2 center dot X(Y)center dot CO2 complexes
作者: Yang, X; Zhou, PP; Zhou, DG; Zheng, PJ; Dai, Y; Yan, CX; Yang, ZY(杨正银)
收录类别: SCIE
出版日期: 2016-01-15
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷号: 1076, 页码:32-41
英文摘要: Dihalogen molecule XY (X = Cl and Br and Y = F, CI and Br) can interact with two CO2 and form ring shaped CO2 center dot X(Y)center dot CO2 trimers, in which the X atom simultaneously interacts with C atom of one CO2 and O atom of the other CO2. Theoretical calculations show that their optimized geometries and stretching vibrational frequencies are different from the individual (CO2)(2), CO2 center dot center dot center dot XY and YX center dot center dot center dot CO2 dimers. Their interaction energies are stronger than the sum of the interaction energies of the individual dimers, revealing the cooperativity between the dimers. Their binding distances and interaction strengths are closely associated with the electronegativity of X and Y atoms. Energy decomposition analysis suggests that electrostatic force is the main net contribution to total interaction energy. Quantum theory of atoms in molecules analysis confirms the formation of ring-shaped structures and the cooperativity between the dimers. Molecular electrostatic potential was employed to elucidate the formation mechanisms of ring-shaped trimers. (C) 2015 Elsevier B.V. All rights reserved.
关键词: Halogen bond ; Ring-shaped ; Dihalogen molecule ; CO2 ; Cooperativity
作者部门: [Yang, Xing ; Zhou, Pan-Pan ; Zhou, Da-Gang ; Zheng, Pei-Jun ; Dai, Yang ; Yan, Chao-Xian] Lanzhou Univ, Coll Chem & Chem Engn, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China ; [Yang, Zhaoyong] Chinese Acad Med Sci, Inst Med Biotechnol, Key Lab Biotechnol Antibiot, Minist Hlth, Beijing 100050, Peoples R China ; [Yang, Zhaoyong] Peking Union Med Coll, Beijing 100050, Peoples R China
通讯作者: Zhou, PP (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China. ; Yang, ZY (reprint author), Chinese Acad Med Sci, Inst Med Biotechnol, Key Lab Biotechnol Antibiot, Minist Hlth, Beijing 100050, Peoples R China. ; Yang, ZY (reprint author), Peking Union Med Coll, Beijing 100050, Peoples R China.
学科分类: Chemistry
文章类型: Article
所属项目编号: National Natural Science Foundation of China [21403097, 81172965, 81321004] ; Fundamental Research Funds for the Central Universities [lzujbky-2014-182]
所属项目名称: 国家自然科学基金项目 ; 中央高校基本科研业务费专项资金
项目资助者: NSFC ; LZU
语种: 英语
DOI: 10.1016/j.comptc.2015.11.023
ISSN号: 2210-271X
WOS记录号: WOS:000369557900005
IR记录号: WOS:000369557900005
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/180307
Appears in Collections:化学化工学院_期刊论文

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Recommended Citation:
Yang, X,Zhou, PP,Zhou, DG,et al. Simultaneous interactions of amphoteric halogen in XY (X = Cl, Br and Y = F, Cl, Br) with C and O atoms of CO2 in ring-shaped CO2 center dot X(Y)center dot CO2 complexes[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2016,1076:32-41.
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