ICCAS OpenIR
Density functional investigations on the (H2O)(n) center dot CCH and (H2O)(n) center dot HCC complexes (n=1-3)
Qu, ZW; Zhu, H; Zhang, XK; Zhang, QY
2003-01-02
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume367Issue:1-2Pages:245-251
AbstractThe electronic structures and energies of (H2O)(n) . CCH and (H2O)(n) . HCC complexes (n = 1-3) between CCH and water have been theoretically investigated at the UB3LY-P/6-311++G(2df,p)//UB3LYP/6-311G(d,p) level. The complexes with n = 2-3 are cyclic structures with homodromic hydrogen-bond chain. The (H2O)(n) . CCH (n = 1-3) complexes show increasing stabilities towards CCH- or H2O-eliminations of 2.3, 5.8 and 7.6 kcal/mol and are energetically more stable than the corresponding (H2O)(n) . HCC complexes by 0.8, 2.7 and 3.4 kcal/mol, respectively, due to the charge-separation-enhanced hydrogen bonds within (H2O)(n) . CCH (n = 2,3). Strong interactions between CCH and (H2O)(2) and (H2O)(3) clusters suggest special solvent effects of water on the chemical behavior of unsaturated radicals. (C) 2002 Elsevier Science B.V. All rights reserved.
Indexed BySCI
Language英语
WOS IDWOS:000180273300037
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81200
Collection中国科学院化学研究所
Corresponding AuthorQu, ZW
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
2.Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China
Recommended Citation
GB/T 7714
Qu, ZW,Zhu, H,Zhang, XK,et al. Density functional investigations on the (H2O)(n) center dot CCH and (H2O)(n) center dot HCC complexes (n=1-3)[J]. CHEMICAL PHYSICS LETTERS,2003,367(1-2):245-251.
APA Qu, ZW,Zhu, H,Zhang, XK,&Zhang, QY.(2003).Density functional investigations on the (H2O)(n) center dot CCH and (H2O)(n) center dot HCC complexes (n=1-3).CHEMICAL PHYSICS LETTERS,367(1-2),245-251.
MLA Qu, ZW,et al."Density functional investigations on the (H2O)(n) center dot CCH and (H2O)(n) center dot HCC complexes (n=1-3)".CHEMICAL PHYSICS LETTERS 367.1-2(2003):245-251.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Qu, ZW]'s Articles
[Zhu, H]'s Articles
[Zhang, XK]'s Articles
Baidu academic
Similar articles in Baidu academic
[Qu, ZW]'s Articles
[Zhu, H]'s Articles
[Zhang, XK]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Qu, ZW]'s Articles
[Zhu, H]'s Articles
[Zhang, XK]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.