Vibrational spectra and structures of halogencarbonyl alkyldisulfanes XC(O)SSR with X=F, Cl and R=CF3, CH3
| Autor: | Angelika Hermann, Heinz Oberhammer, Hans-Georg Mack, Sonia E. Ulic, Carlos O. Della Védova |
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| Rok vydání: | 2001 |
| Předmět: |
Infrared
Gas electron diffraction Organic Chemistry chemistry.chemical_element Biochemistry Gibbs free energy Inorganic Chemistry Crystallography symbols.namesake chemistry Alkane stereochemistry symbols Chlorine Environmental Chemistry Physical and Theoretical Chemistry Raman spectroscopy Conformational isomerism Vibrational spectra |
| Zdroj: | Journal of Fluorine Chemistry. 112:297-305 |
| ISSN: | 0022-1139 |
| DOI: | 10.1016/s0022-1139(01)00515-2 |
| Popis: | The disulfides FC(O)SSCF 3 , ClC(O)SSCF 3 and ClC(O)SSCH 3 have been prepared by new synthetic routes. Infrared and Raman spectra have been recorded and assigned. From the vibrational spectra and from the gas electron diffraction experiment it was concluded that FC(O)SSCF 3 exists as a mixture of syn- and anti-conformers (CO synperiplanar/antiperiplanar to SS bond). The main conformer (83(5)% and Δ G °= G °(anti)− G °(syn)=0.95(28) kcal mol −1 ) possesses syn-structure. The vibrational spectra of the chlorocarbonyl disulfanes are interpreted in terms of a single conformer, but small amounts ( ∗ basis sets) reproduce the experimental results (conformational properties, geometric structure and vibrational frequencies) satisfactorily. The predicted difference in Gibbs free energy, Δ G °, for FC(O)SSCF 3 varies between 0.8 and 1.5 kcal mol −1 , those for the chlorine derivatives are larger than 2.6 kcal mol −1 . |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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