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Electronic structure and photoionization and dissociation processes of bis(trifluoromethoxy)disulfurylperoxide, CF3OS(O)(2)OOS(O)(2)OCF3
Ge, Maofa1; Yao, Li1,2; Wang, Dianxun1
2007-12-27
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume111Issue:51Pages:13425-13431
AbstractIn 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.
DOI10.1021/jp0753326
Indexed BySCI
Language英语
WOS IDWOS:000251792400019
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/62720
Collection中国科学院化学研究所
Corresponding AuthorGe, Maofa
Affiliation1.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
Recommended Citation
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.
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