Halogen substituted acetic anhydrides: a hei photoelectron spectroscopy and theoretical study
文献类型：期刊论文
| 作者 | Ma, Chin-Ping1,2; Zeng, Xiao-Qing1,2; Ge, Mao-Fa1 |
| 刊名 | Journal of molecular structure
 |
| 出版日期 | 2008-03-17 |
| 卷号 | 875期号:1-3页码:143-151 |
| 关键词 | Hei photoelectron spectroscopy Halogen substituted acetic anhydrides Ionization energy Ovgf |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2007.04.020 |
| 通讯作者 | Ge, mao-fa(gemaofa@iccas.ac.cn) |
| 英文摘要 | The 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. |
| WOS关键词 | AB-INITIO CALCULATIONS ; GAS-PHASE ; ELECTRON-DIFFRACTION ; INFRARED-SPECTROSCOPY ; FORCE-FIELDS ; MOLECULAR-STRUCTURE ; FORMIC ANHYDRIDE ; SPECTRA ; GEOMETRIES ; CONFORMATION |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000254765700023 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2387618 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ge, Mao-Fa |
| 作者单位 | 1.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 |
| 推荐引用方式 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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来源：中国科学院大学
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