ICCAS OpenIR
Experimental and quantum chemical investigation on fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5
Tong, Shengrui1,2; Ge, Maofa1; Wang, Weigang1; Delia Vedova, Carlos O.3,4
2009-03-17
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume921Issue:1-3Pages:274-278
AbstractThe novel compound fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5, has been generated through a convenient way by gas-solid reaction between FC(O)SCI and AgOC(O)C6H5. The electronic structure of FC(O)SOC(O)C6H5 has been studied by photoelectron spectroscopy (PES), together with quantum chemical calculations. The compound prefers a gauche conformation with both C=O bonds syn to the S-O bond as the most stable conformation. In FC(O)SOC(O)C6H5, the S-O bond length and the dihedral angle around S-O bond for the most stable conformer are 1.687 angstrom and 82.2 degrees (B3LYP/6-311++G(d,p)), respectively. The outermost electrons of FC(O)SOC(O)C6H5 reside in benzyl ring, and the experimental first vertical ionization energy of FC(O)SOC(O)C6H5 is 9.88 eV. (C) 2009 Elsevier B.V. All rights reserved.
KeywordStructure Photoelectron Spectroscopy Theoretical Calculation Ionization Energy
DOI10.1016/j.molstruc.2009.01.005
Indexed BySCI
Language英语
WOS IDWOS:000264711100041
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66396
Collection中国科学院化学研究所
Corresponding AuthorGe, Maofa
Affiliation1.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China
3.Natl Univ La Plata, CEQUINOR, UNLP, CONICET, RA-1900 La Plata, Argentina
4.Natl Univ La Plata, Lab Serv Ind & Sistema Cient, Dept Quim, UNLP,CIC,Fac Ciencias Exactas,CONICET, RA-1900 La Plata, Argentina
Recommended Citation
GB/T 7714
Tong, Shengrui,Ge, Maofa,Wang, Weigang,et al. Experimental and quantum chemical investigation on fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5[J]. JOURNAL OF MOLECULAR STRUCTURE,2009,921(1-3):274-278.
APA Tong, Shengrui,Ge, Maofa,Wang, Weigang,&Delia Vedova, Carlos O..(2009).Experimental and quantum chemical investigation on fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5.JOURNAL OF MOLECULAR STRUCTURE,921(1-3),274-278.
MLA Tong, Shengrui,et al."Experimental and quantum chemical investigation on fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5".JOURNAL OF MOLECULAR STRUCTURE 921.1-3(2009):274-278.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Tong, Shengrui]'s Articles
[Ge, Maofa]'s Articles
[Wang, Weigang]'s Articles
Baidu academic
Similar articles in Baidu academic
[Tong, Shengrui]'s Articles
[Ge, Maofa]'s Articles
[Wang, Weigang]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Tong, Shengrui]'s Articles
[Ge, Maofa]'s Articles
[Wang, Weigang]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.