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 |
| 通讯作者 | Ge, maofa(gemaofa@iccas.ac.cn) |
| 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. |
| WOS关键词 | HEI PHOTOELECTRON-SPECTROSCOPY ; FLASH VACUUM PYROLYSIS ; GAS-PHASE GENERATION ; CONFORMATIONAL PROPERTIES ; IONIZATION ENERGIES ; SPECTRA ; ACETATE ; TRIFLUOROACETATE ; THIOCYANATE ; HSOH |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000264711100041 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2395977 |
| 专题 | 中国科学院大学 |
| 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：中国科学院大学
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