ICCAS OpenIR
HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies
Sun, Z; Zheng, SJ; Meng, LP; Wang, DX
1999
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume57Issue:8Pages:839-845
AbstractThe ultraviolet photoelectron spectroscopy (UPS) of 6 boratranes are recorded. The configurations of the molecules are optimized at RHF/3 - 21G level. The assignment of the UPS bands has also been done with the aid of the band shape and RHF/6 - 31GA* calculation, the bands of sigma(N-->B) electrons of the compounds are located accurately. The topological analysis of the electronic charge density of the compounds shows that the boron atoms are with relatively positive ion characters, and there exists a bond critical point between N and B, which suggests the existence of a B-N bond in these compounds. The bond of N-B is weakened by the addition of the CH3 and CH2, and is strengthened by of the addition of C = O. The above substitution effect is confirmed by UPS, SCF MO calculations and electron charge density topological analysis.
KeywordBoratranes Ultraviolet Photoelectron Spectroscopy (Ups) Chemical Bond Electron Density Topological Analysis
Indexed BySCI
Language英语
WOS IDWOS:000082315100001
PublisherACTA CHIMICA SINICA
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74806
Collection中国科学院化学研究所
Corresponding AuthorSun, Z
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. HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies[J]. ACTA CHIMICA SINICA,1999,57(8):839-845.
APA Sun, Z,Zheng, SJ,Meng, LP,&Wang, DX.(1999).HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies.ACTA CHIMICA SINICA,57(8),839-845.
MLA Sun, Z,et al."HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies".ACTA CHIMICA SINICA 57.8(1999):839-845.
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