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Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate
Du, Lin; Zeng, Xiao-Qing; Ge, Mao-Fa; Sun, Zheng; Wang, Dian-Xun
2008-04-30
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume878Issue:1-3Pages:26-31
AbstractThe electronic structures of benzoyl nitrite (C6H5C(O)ONO) and benzoyl nitrate (C6H5C(O)ONO) have been studied by Hel photoelectron spectroscopy (PES) and quantum chemical calculations. The photoelectron spectra are assigned with the help of the outer valence Green's function (OVGF) calculations. The first vertical ionization energies Of C6H5C(O)ONO and C6H5C(O)ONO2 are determined to be 9.20 and 9.54 eV, respectively. According to the results of theoretical calculations, it can be concluded that a planar C-C(O)-O-N-O skeleton in C6H5C(O)ONO and a planar C-C(O)-O-N skeleton in C6H5C(O)ONO2 are the stable structures in the gas phase. (C) 2007 Elsevier B.V. All rights reserved.
KeywordHei Photoelectron Spectroscopy Ionization Energy Benzoyl Nitrite Benzoyl Nitrate
DOI10.1016/j.molstruc.2007.07.037
Indexed BySCI
Language英语
WOS IDWOS:000255801300004
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65392
Collection中国科学院化学研究所
Corresponding AuthorGe, Mao-Fa
AffiliationChinese Acad Sci, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Du, Lin,Zeng, Xiao-Qing,Ge, Mao-Fa,et al. Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,878(1-3):26-31.
APA Du, Lin,Zeng, Xiao-Qing,Ge, Mao-Fa,Sun, Zheng,&Wang, Dian-Xun.(2008).Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate.JOURNAL OF MOLECULAR STRUCTURE,878(1-3),26-31.
MLA Du, Lin,et al."Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate".JOURNAL OF MOLECULAR STRUCTURE 878.1-3(2008):26-31.
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