ICCAS OpenIR
Gas-phase generation, structure, spectroscopy, and quantum chemical calculations of fluorocarbonylsulfur thiocyanate, FC(O)SSCN
Tong, Shengrui1,2; Du, Lin1,2; Yao, Li1,2; Ge, Maofa1; Della Vedova, Carlos O.3,4
2008-09-01
Source PublicationEUROPEAN JOURNAL OF INORGANIC CHEMISTRY
ISSN1434-1948
Issue25Pages:3987-3995
AbstractFluorocarbonylsulfur 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).
KeywordStructures Ionization And Dissociation Processes Photoelectron Spectroscopy Theoretical Calculations
DOI10.1002/ejic.200800442
Indexed BySCI
Language英语
WOS IDWOS:000259252200012
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64538
Collection中国科学院化学研究所
Corresponding AuthorGe, Maofa
Affiliation1.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
Recommended Citation
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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