Electronic structure and photoionization and dissociation processes of bis(trifluoromethoxy)disulfurylperoxide, CF3OS(O)(2)OOS(O)(2)OCF3
文献类型：期刊论文
| 作者 | Ge, Maofa1; Yao, Li1,2; Wang, Dianxun1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2007-12-27 |
| 卷号 | 111期号:51页码:13425-13431 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp0753326 |
| 英文摘要 | In this work, we present a complete study of the photoionization and dissociation processes for bis(trifluoromethoxy)disulfurylperoxide, CF3OS(O)(2)OOS(O)(2)OCF3, which was generated by UV photolysis of a mixture of (CF3CO)(2)O, SO2, and O-2 at a low temperature. The reaction product was detected and characterized by the photoelectron (PE) and photoionization mass spectroscopy (PIMS). For comparison, the geometric and electronic structures of CF3S(O)(2)OS(O)(2)CF3 (a), CF3OS(O)(2)OOS(O)(2)OCF3 (b), and CF3OS(O)(2)OOS(O)(2)OCF3 (c) were investigated by the combination of experiments and theoretical studies. The PES results show that the outer electrons residing in n(O(S=O)) of b and c are more tightly bound than those of a. It is worthwhile mentioning that drastic changes occur in the geometry of c after one-electron ionization. The neutral molecule exhibits a gauche structure with the SOOS dihedral angle of 124.4 degrees. The first ionization process happens on the O-O antibonding orbital. The remarkable geometric changes between the groundstate molecule and cation are computed to be the gauche-to-trans rotation of delta(SOOS) and the prolongation of the S1-O1 single bond length. According to the calculated bond dissociation energies, the dissociation process was discussed. The calculated results indicate that once the parent ion is formed, the dissociation of the S1-O1 bond to form CF3OSO2+ is inevitable. |
| 语种 | 英语 |
| WOS记录号 | WOS:000251792400019 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62719]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ge, Maofa |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, 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 | Ge, Maofa,Yao, Li,Wang, Dianxun. Electronic structure and photoionization and dissociation processes of bis(trifluoromethoxy)disulfurylperoxide, CF3OS(O)(2)OOS(O)(2)OCF3[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(51):13425-13431. |
| APA | Ge, Maofa,Yao, Li,&Wang, Dianxun.(2007).Electronic structure and photoionization and dissociation processes of bis(trifluoromethoxy)disulfurylperoxide, CF3OS(O)(2)OOS(O)(2)OCF3.JOURNAL OF PHYSICAL CHEMISTRY A,111(51),13425-13431. |
| MLA | Ge, Maofa,et al."Electronic structure and photoionization and dissociation processes of bis(trifluoromethoxy)disulfurylperoxide, CF3OS(O)(2)OOS(O)(2)OCF3".JOURNAL OF PHYSICAL CHEMISTRY A 111.51(2007):13425-13431. |
入库方式： OAI收割
来源：化学研究所
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