A novel thioperoxide, chlorocarbonylsulfenyl acetate, clc(o)soc(o)ch3: characterized by hei photoelectron spectroscopy (pes), and theoretical investigation
文献类型：期刊论文
| 作者 | Du, Lin1,2; Yao, Li1,2; Ge, Mao-Fa1 |
| 刊名 | Journal of molecular structure
 |
| 出版日期 | 2008-06-30 |
| 卷号 | 882期号:1-3页码:146-152 |
| 关键词 | Photoelectron spectroscopy Ionization energy Electronic structure Thioperoxide |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2007.09.024 |
| 通讯作者 | Ge, mao-fa(gemaofa@iccas.ac.cn) |
| 英文摘要 | A novel thioperoxide, chlorocarbonylsulfenyl acetate, clc(o)soc(o)ch3, has been generated through a convenient way by gas-solid reaction between clc(o)scl and agoc(o)ch3. photoelectron spectroscopy and theoretical calculations have been performed to investigate the electronic and geometrical structure. cic(o)soc(o)ch3 is theoretically predicted to prefer gauche structure as the most stable conformation. in clc(o)soc(o)ch3, the s-o bond length and the dihedral angle around s-o bond for the most stable conformer are 1.665 angstrom and 82.4 degrees (b3lyp/6-31 1++g(3df,3pd)), respectively. the first vertical ionization energy of clc(o)soc(o)ch3 is determined to be 10.43 ev. (c) 2007 elsevier b.v. all rights reserved. |
| WOS关键词 | GAS-PHASE STRUCTURE ; FLASH VACUUM PYROLYSIS ; CONFORMATIONAL PROPERTIES ; MATRIX PHOTOCHEMISTRY ; ELECTRONIC-STRUCTURE ; IONIZATION ENERGIES ; VIBRATIONAL-SPECTRA ; SULFUR-COMPOUNDS ; GREEN-FUNCTION ; TRIFLUOROACETATE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000257390400021 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2393266 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ge, Mao-Fa |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Inst Chem, 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. A novel thioperoxide, chlorocarbonylsulfenyl acetate, clc(o)soc(o)ch3: characterized by hei photoelectron spectroscopy (pes), and theoretical investigation[J]. Journal of molecular structure,2008,882(1-3):146-152. |
| APA | Du, Lin,Yao, Li,&Ge, Mao-Fa.(2008).A novel thioperoxide, chlorocarbonylsulfenyl acetate, clc(o)soc(o)ch3: characterized by hei photoelectron spectroscopy (pes), and theoretical investigation.Journal of molecular structure,882(1-3),146-152. |
| MLA | Du, Lin,et al."A novel thioperoxide, chlorocarbonylsulfenyl acetate, clc(o)soc(o)ch3: characterized by hei photoelectron spectroscopy (pes), and theoretical investigation".Journal of molecular structure 882.1-3(2008):146-152. |
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来源：中国科学院大学
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