Experimental and quantum chemical investigation on fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5
文献类型：期刊论文
| 作者 | Tong, Shengrui1,2; Ge, Maofa1; Wang, Weigang1; Delia Vedova, Carlos O.3,4 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2009-03-17 |
| 卷号 | 921期号:1-3页码:274-278 |
| 关键词 | Structure Photoelectron Spectroscopy Theoretical Calculation Ionization Energy |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2009.01.005 |
| 英文摘要 | The 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000264711100041 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66395]  |
| 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, 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 |
| 推荐引用方式 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. |
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来源：化学研究所
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