Gas-phase generation, structure, spectroscopy, and quantum chemical calculations of fluorocarbonylsulfur thiocyanate, fc(o)sscn
文献类型：期刊论文
| 作者 | Tong, Shengrui1,2; Du, Lin1,2; Yao, Li1,2; Ge, Maofa1; Della Vedova, Carlos O.3,4 |
| 刊名 | European journal of inorganic chemistry
 |
| 出版日期 | 2008-09-01 |
| 期号 | 25页码:3987-3995 |
| 关键词 | Structures Ionization and dissociation processes Photoelectron spectroscopy Theoretical calculations |
| ISSN号 | 1434-1948 |
| DOI | 10.1002/ejic.200800442 |
| 通讯作者 | Ge, maofa(gemaofa@iccas.ac.cn) |
| 英文摘要 | Fluorocarbonylsulfur thiocyanate, fc(o)sscn, was generated in the gas phase from a gas-solid reaction of fc(o)sci on the surface of finely powdered agscn. the reaction products were detected and characterized in situ by photoelectron spectroscopy (pes) and photoionization mass spectrometry (pims). the geometrical and electronic structures of fc(o)sscn were investigated by a combination of pes and pims experiments, and theoretical calculations. the title compound prefers a gauche conformation with the c = o groups syn to the s-s bond; the structure of the cssc moiety is characterized by a dihedral angle delta(cssc) = 89.5 degrees and a bond length r(ss) = 2.071 angstrom [at the b3lyp/6-311+g(3df) level] resulting from the sulfur-sulfur lone-pair interactions. after ionization the ground cationic-radical form of fc(o)sscn+ adopts a trans-planar structure (delta(cssc) = 180 degrees) with c. symmetry. the outermost electrons of fc(o)sscn reside in the lone pair of the sulfur atom bonded to the c n group and the pi-bond between the c and n atoms, and the experimental first vertical ionization energy of fc(o)sscn is 10.89 ev. the possible ionization and dissociation processes of fc(o)sscn are also discussed. ((c) wiley-vch verlag gmbh & co. kgaa, 69451 weinheim, germany, 2008). |
| WOS关键词 | POLYCYCLIC AROMATIC-HYDROCARBONS ; HEI PHOTOELECTRON-SPECTROSCOPY ; VALENCE ONE-ELECTRON ; UP IONIZATION BANDS ; CONFORMATIONAL PROPERTIES ; MOLECULAR-STRUCTURE ; VIBRATIONAL ANALYSIS ; MICROWAVE-SPECTRUM ; METHYL ETHYL ; DISULFIDE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Inorganic & Nuclear |
| 语种 | 英语 |
| WOS记录号 | WOS:000259252200012 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2388986 |
| 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, CIC,CONICET,Lab Serv Ind & Sistema Cient, RA-1900 La Plata, Argentina 4.Natl Univ La Plata, CEQUINOR, CONICET, RA-1900 La Plata, Argentina |
| 推荐引用方式 GB/T 7714 | Tong, Shengrui,Du, Lin,Yao, Li,et al. Gas-phase generation, structure, spectroscopy, and quantum chemical calculations of fluorocarbonylsulfur thiocyanate, fc(o)sscn[J]. European journal of inorganic chemistry,2008(25):3987-3995. |
| APA | Tong, Shengrui,Du, Lin,Yao, Li,Ge, Maofa,&Della Vedova, Carlos O..(2008).Gas-phase generation, structure, spectroscopy, and quantum chemical calculations of fluorocarbonylsulfur thiocyanate, fc(o)sscn.European journal of inorganic chemistry(25),3987-3995. |
| MLA | Tong, Shengrui,et al."Gas-phase generation, structure, spectroscopy, and quantum chemical calculations of fluorocarbonylsulfur thiocyanate, fc(o)sscn".European journal of inorganic chemistry .25(2008):3987-3995. |
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来源：中国科学院大学
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