Electronic structure and photoionization dissociation studies of dimethyl monothiocarbonate, ch(3)oc(o)sch(3)
文献类型：期刊论文
| 作者 | Ma, Chun-Ping1,2; Ge, Mao-Fa1 |
| 刊名 | Journal of molecular structure
 |
| 出版日期 | 2008-11-26 |
| 卷号 | 891期号:1-3页码:221-227 |
| 关键词 | He i photoelectron spectroscopy Photoionization mass spectroscopy Sulfur Theoretical calculation Ovgf |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2008.03.030 |
| 通讯作者 | Ge, mao-fa(gemaofa@iccas.ac.cn) |
| 英文摘要 | Dimethyl monothiocarbonate, ch(3)oc(o)sch(3), was synthesized by reaction of methyl chlorothioformate with dried methanol, the product was separated and purified by trap-to-trap condensation before detection and characterization by the photoelectron and photoionization mass spectroscopy. the geometric and electronic properties of ch(3)oc(o)sch(3) were investigated by the combination of experimental and theoretical studies. the assignment of the bands in the photoelectron spectrum is reasonably supported by previous studies on analogous molecules, as well as the outer-valence green's function (ovgf) calculations. the first ionization process happens on the 3p out-of-plane lone pair of sulfur atom n"s, and the experimental first vertical ionization potential is 9.46 ev. it is worth mentioning that the c-s-c=o dihedral angle twists after ionization and the cationic-radical form becomes non-planar. in the pims. it shows six peaks: ch(3)(+), ch(3)o(+), ch(3)s(+), ch(3)oco(+), ch(3)sco(+) and ch(3)oc(o)sch(3)(center dot+) (m(center dot+)), with the dominant features being the ch(3)sco(+) peak. according to the calculated bond dissociation energies, the dissociation process was discussed. the calculated results indicate that the most preferred dissociation pathway for the parent ion is to form ch(3)sco(+) and ch(3)o. (c) 2008 elsevier b.v. all rights reserved. |
| WOS关键词 | PHOTOELECTRON-SPECTROSCOPY ; ROTATIONAL-ISOMERISM ; CHLORIDE ; FC(O)SCI ; SPECTRA ; GAS ; DERIVATIVES ; THIOESTERS ; OXOESTERS ; DENSITY |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000261537800033 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2384549 |
| 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, BNLMS, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, Chun-Ping,Ge, Mao-Fa. Electronic structure and photoionization dissociation studies of dimethyl monothiocarbonate, ch(3)oc(o)sch(3)[J]. Journal of molecular structure,2008,891(1-3):221-227. |
| APA | Ma, Chun-Ping,&Ge, Mao-Fa.(2008).Electronic structure and photoionization dissociation studies of dimethyl monothiocarbonate, ch(3)oc(o)sch(3).Journal of molecular structure,891(1-3),221-227. |
| MLA | Ma, Chun-Ping,et al."Electronic structure and photoionization dissociation studies of dimethyl monothiocarbonate, ch(3)oc(o)sch(3)".Journal of molecular structure 891.1-3(2008):221-227. |
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来源：中国科学院大学
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