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Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies
Sun, Z; Zheng, SJ; Meng, LP; Wang, DX
1999-08-01
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume20Issue:8Pages:1285-1290
AbstractThe Ultraviolet Photoelectron Spectra (UPS) of 10 silatranes are recorded in this paper. The configurations of ten molecules are optimized at RHF/3-21G level, The assignment of the UPS bands has also been done with the aid of the bands shape and RHF/6-31G* calculation, The electronic charge density topological analysis of the compounds shows that there is a bond critical point between Si and N of each compound, which suggests the existence of a Si-N bond in these compounds. The sigma(N-->Si) in the silatranes is weaker than sigma(N-->B) in the boratranes, and the bond strength of sigma(N-->Si) is affected with the addition of the substituents at Si atoms. A special substituent effect is also found as the substituents are F, Cl, Br and I. The above substitution effect is confirmed by UPS, SCF MO calculation and electronic charge density topological analysis.
KeywordSilatranes Ups Ab Initio Chemical Bond Electron Density Topological Analysis
Indexed BySCI
Language英语
WOS IDWOS:000082126800026
PublisherHIGHER EDUCATION PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74948
Collection中国科学院化学研究所
Corresponding AuthorZheng, SJ
Affiliation1.Hebei Teachers Univ, Dept Chem, Shijiazhuang 050091, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Sun, Z,Zheng, SJ,Meng, LP,et al. Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1999,20(8):1285-1290.
APA Sun, Z,Zheng, SJ,Meng, LP,&Wang, DX.(1999).Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,20(8),1285-1290.
MLA Sun, Z,et al."Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 20.8(1999):1285-1290.
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