Hei photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, c6h5(o)osccl3
文献类型：期刊论文
| 作者 | Du, Lin1,2; Yao, Li1,2; Ge, Mao-Fa1; Wang, Dian-Xun1 |
| 刊名 | Journal of molecular structure
 |
| 出版日期 | 2008-03-17 |
| 卷号 | 875期号:1-3页码:400-405 |
| 关键词 | Photoelectron spectroscopy Ionization energy Electronic structure Trichloromethanesulfenyl benzoate |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2007.05.012 |
| 通讯作者 | Ge, mao-fa(gemaofa@iccas.ac.cn) |
| 英文摘要 | Trichloromethanesulfenyl benzoate, c6h5c(o)osccl3 was prepared in the gas phase through gas-solid heterogeneous reaction between ccl3scl vapor and powdered c6h5c(o)oag. the electronic structure of c6h5c(o)oag. has been studied by photoelectron spectroscopy (pes), together with quantum chemical calculations. the s-o bond length (r(so)) and the torsional angle around s-o bond (delta(csoc)) of the gauche conformer are determined to be 1.691 angstrom and 104.4 degrees at the mp2/6-311++g(d,p) level, respectively. the first vertical ionization energy of c6h5c(o)osccl3 is 9.46 ev, as revealed by pes. the ionization process of the first ionization potential comes from the pi orbital at benzene ring. (c) 2007 elsevier b.v. all rights reserved. |
| WOS关键词 | GAS-PHASE STRUCTURE ; CONFORMATIONAL PROPERTIES ; IONIZATION ENERGIES ; VIBRATIONAL-SPECTRA ; SULFUR-COMPOUNDS ; GREEN-FUNCTION ; HSOH ; TRIFLUOROACETATE ; DERIVATIVES ; SULFOXIDE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000254765700054 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2389037 |
| 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, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, 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 | Du, Lin,Yao, Li,Ge, Mao-Fa,et al. Hei photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, c6h5(o)osccl3[J]. Journal of molecular structure,2008,875(1-3):400-405. |
| APA | Du, Lin,Yao, Li,Ge, Mao-Fa,&Wang, Dian-Xun.(2008).Hei photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, c6h5(o)osccl3.Journal of molecular structure,875(1-3),400-405. |
| MLA | Du, Lin,et al."Hei photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, c6h5(o)osccl3".Journal of molecular structure 875.1-3(2008):400-405. |
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来源：中国科学院大学
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