ICCAS OpenIR
Halogen substituted acetic anhydrides: A HeI photoelectron spectroscopy and theoretical study
Ma, Chin-Ping1,2; Zeng, Xiao-Qing1,2; Ge, Mao-Fa1
2008-03-17
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume875Issue:1-3Pages:143-151
AbstractThe HeI photoelectron spectra of acetic anhydride and halogen substituted acetic anhydrides: CH3C(O)OC(O)CH3, CH3C(O)-OC(O)CCI3, CH3C(O)OC(O)CF3 and CF3C(O)OC(O)CF3 are obtained and analyzed. Geometry optimizations of the structure for stable conformers are performed at different levels of theory (HF/6-31G(d), B3LYP/6-31G(d), B3LYP/6-31 1G(d), B3LYP/6-311+G(d)), and the vertical ionization energies are calculated by using orbital valence Green's functional (OVGF). The experimental first vertical ionization potentials for the four molecules are 10.73, 11.06, 11.53 and 12.21 eV, respectively. The electronic withdrawing effects are clearly reflected in this series of compounds. The highest occupied molecular orbital (HOMO) for each compound is mainly the carbonyl oxygen lone pair (n(O)) ({13b(n(O))}(-1), (51a(n(O), n(Cl))}(-1), {39a(n(O))}(-1) and {25b(n(O))}(-1), respectively). Calculations of the corresponding radical-cationic forms are carried out in order to compare their properties with those of the neutral molecules. All calculations predict the (s,s) conformer is energetically favorable for all molecules investigated, and adopts a planar structure after ionization. (C) 2007 Elsevier B.V. All rights reserved.
KeywordHei Photoelectron Spectroscopy Halogen Substituted Acetic Anhydrides Ionization Energy Ovgf
DOI10.1016/j.molstruc.2007.04.020
Indexed BySCI
Language英语
WOS IDWOS:000254765700023
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64048
Collection中国科学院化学研究所
Corresponding AuthorGe, Mao-Fa
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Ma, Chin-Ping,Zeng, Xiao-Qing,Ge, Mao-Fa. Halogen substituted acetic anhydrides: A HeI photoelectron spectroscopy and theoretical study[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,875(1-3):143-151.
APA Ma, Chin-Ping,Zeng, Xiao-Qing,&Ge, Mao-Fa.(2008).Halogen substituted acetic anhydrides: A HeI photoelectron spectroscopy and theoretical study.JOURNAL OF MOLECULAR STRUCTURE,875(1-3),143-151.
MLA Ma, Chin-Ping,et al."Halogen substituted acetic anhydrides: A HeI photoelectron spectroscopy and theoretical study".JOURNAL OF MOLECULAR STRUCTURE 875.1-3(2008):143-151.
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