ICCAS OpenIR
Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3)
Shi, TJ; Wang, X; Tian, ZX; Zhu, QH
2004
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume25Issue:1Pages:124-127
AbstractThe equilibrium geometrical structures of hydrogen-bond clusters C5H10NH(NH3)(n)(n=1-3) were studied by ab initio MO theory with RHF/6-31G(d) basis set level. The calculated results show that the most stable structures of C5H10NH (NH3)(n) are one linear hydrogen-bonding, three-cyclic and four-cyclic structures for n=1, 2, 3, respectively. At MP2/6-31G(d)//B3LYP/6-31G(d) level, the MO population analysis of the most stable configurations C5H10NH(NH3)(n)(I) (n=1-3) has been employed, and the corresponding occupied molecular orbitals have been assigned. Their calculated vertical ionization potentials (P-VI) show that the formation of hydrogen bonds causes the P-VI values to decrease.
Keyword6h-pyridine Hydrogen-bond Molecular Clusters Ab Initio
Indexed BySCI
Language英语
WOS IDWOS:000188470400030
PublisherHIGHER EDUCATION PRESS
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81548
Collection中国科学院化学研究所
Corresponding AuthorZhu, QH
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Shi, TJ,Wang, X,Tian, ZX,et al. Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2004,25(1):124-127.
APA Shi, TJ,Wang, X,Tian, ZX,&Zhu, QH.(2004).Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3).CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,25(1),124-127.
MLA Shi, TJ,et al."Ab initio studies on the structures of the hydrogen-bond clusters C5H10NH(NH3)(n)-(n-=1-3)".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 25.1(2004):124-127.
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
[Shi, TJ]'s Articles
[Wang, X]'s Articles
[Tian, ZX]'s Articles
Baidu academic
Similar articles in Baidu academic
[Shi, TJ]'s Articles
[Wang, X]'s Articles
[Tian, ZX]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Shi, TJ]'s Articles
[Wang, X]'s Articles
[Tian, ZX]'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.