Experimental and theoretical study of a novel compound: fluorocarbonylsulfenyl acetate, fc(o)soc(o)ch3
文献类型：期刊论文
| 作者 | Tong, Shengrui1,2; Ge, Maofa1; Wang, Weigang1; Vedova, Carlos O. Delia3,4 |
| 刊名 | Journal of molecular structure
 |
| 出版日期 | 2009-02-17 |
| 卷号 | 919期号:1-3页码:83-88 |
| 关键词 | Structure Photoelectron spectroscopy Theoretical calculation Nbo analysis |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2008.08.017 |
| 通讯作者 | Ge, maofa(gemaofa@iccas.ac.cn) |
| 英文摘要 | The novel compound fluorocarbonylsulfenyl acetate, fc(o)soc(o)ch3, which possesses two different carbonyl substituents attached to the s-o bond, has been generated through a convenient way by gas-solid reaction between fc(o)scl and agoc(o)ch3. the photoelectron and mass spectra of fc(o)soc(c)ch3 in the gas phase were recorded and assigned. with the combination of experiment, theoretical calculations, and nbo analysis, the electronic and geometrical structures of the title molecule have been investigated. 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)ch3, the s-o bond length and the dihedral angle around s-o bond for the most stable conformer are 1.662 angstrom and 83.0 degrees (b3lyp/6-31++g(3df,3pd)), respectively. the outermost electrons of fc(o)soc(o)ch3 reside in (35(n(s)))(-1) orbital, and the experimental first vertical potential of fc(c)scc(o)ch3 is 10.58 ev. (c) 2008 elsevier b.v. all rights reserved. |
| WOS关键词 | GAS-PHASE STRUCTURE ; HEI PHOTOELECTRON-SPECTROSCOPY ; DIFFERENT IONIC STATES ; QUANTUM-CHEMICAL CALCULATIONS ; 1ST EXPERIMENTAL-OBSERVATION ; FLASH VACUUM PYROLYSIS ; CONFORMATIONAL PROPERTIES ; IONIZATION ENERGIES ; ELECTRON-DIFFRACTION ; VIBRATIONAL ANALYSIS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000263618500014 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2401672 |
| 专题 | 中国科学院大学 |
| 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 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China 3.Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR UNLP CONICET, RA-1900 La Plata, Argentina 4.Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, Lab Serv Ind & Sistema Cient UNLP CIC 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 theoretical study of a novel compound: fluorocarbonylsulfenyl acetate, fc(o)soc(o)ch3[J]. Journal of molecular structure,2009,919(1-3):83-88. |
| APA | Tong, Shengrui,Ge, Maofa,Wang, Weigang,&Vedova, Carlos O. Delia.(2009).Experimental and theoretical study of a novel compound: fluorocarbonylsulfenyl acetate, fc(o)soc(o)ch3.Journal of molecular structure,919(1-3),83-88. |
| MLA | Tong, Shengrui,et al."Experimental and theoretical study of a novel compound: fluorocarbonylsulfenyl acetate, fc(o)soc(o)ch3".Journal of molecular structure 919.1-3(2009):83-88. |
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来源：中国科学院大学
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