ICCAS OpenIR
HeI photoelectron spectroscopy and theoretical studies of the series of dicarbonyl compounds
Li, XY; Li, WJ; Zheng, SJ; Wang, DX
1999
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume57Issue:11Pages:1252-1256
AbstractThe HeI photoelectron spectroscopy of compounds 1,4 - Naphthoquione, tetracyano benzoguione, di - o - phathalic anhyclrid acid have been studied for the first time. To assign these spectra, RHF/3 - 21G optimization and RHF/STO - 6G molecular orbital calculation for these three compounds have also been performed. The results show that: the first ionization peak of these compounds are all related to the pi bonds of the benzene ring and carbonyl, and the increase of the ionization potentials of HOMO is linear with the gradual addition of the carbonyl in the HOMO. The second peak and the third peak of the three compounds are all related to the lone pair ionization of atom O. From these, we can conclude that: the carbonyl is the characteristic group of this kind of compound. Furthermore we also find that: the higher symmetry the compound has, the greater the average of n(-)/n(+) is, and the greater n(-), n(+) spitting it has too.
KeywordUltraviolet Photoelectron Spectroscopy(Ups) Rhf/sto-6g Dicarbonyl Compounds
Indexed BySCI
Language英语
WOS IDWOS:000083783900012
PublisherACTA CHIMICA SINICA
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75088
Collection中国科学院化学研究所
Corresponding AuthorLi, XY
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
Li, XY,Li, WJ,Zheng, SJ,et al. HeI photoelectron spectroscopy and theoretical studies of the series of dicarbonyl compounds[J]. ACTA CHIMICA SINICA,1999,57(11):1252-1256.
APA Li, XY,Li, WJ,Zheng, SJ,&Wang, DX.(1999).HeI photoelectron spectroscopy and theoretical studies of the series of dicarbonyl compounds.ACTA CHIMICA SINICA,57(11),1252-1256.
MLA Li, XY,et al."HeI photoelectron spectroscopy and theoretical studies of the series of dicarbonyl compounds".ACTA CHIMICA SINICA 57.11(1999):1252-1256.
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