Ab initio vibrational analysis of hexafluoroethane C2F6

Maré, George R. De; Panchenko, Yu. N.

doi:10.1007/s10947-006-0291-y

Cited by 2 publications

(3 citation statements)

References 43 publications

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“…Among the pyrolysis products, traces of CF 3 S(O)CF 3 (a) survive; the fragmentation species are . CF 3 (b, 1250.9, 1086.4, and 702.8 cm −1 ), C 2 F 6 (d, 1243.8, 1111.0, and 712.1 cm −1 ) and SO 2 (f, 1354.2 cm −1 ). In addition, strong IR bands (c) at 1195.6, 1181.8, 1138.0, and 1072.6 cm −1 for the remaining fragment CF 3 SO .…”

Section: Methodsmentioning

confidence: 99%

“…Among the pyrolysis products, traces of CF 3 S(O)CF 3 (a) survive;t he fragmentation speciesa re CCF 3 (b, 1250.9, 1086.4,a nd 702.8 cm À1 ), [17] C 2 F 6 (d, 1243.8, 1111.0, and 712.1 cm À1 ) [19] and SO 2 (f, 1354.2 cm À1 ). In addition, strong IR bands (c) at 1195.6, 1181.8, 1138.0, and 1072.6 cm À1 for the remaining fragment CF 3 SOC can be readily identified by comparison with the computed IR spectra at the CCSD(T)-F12/cc-pVTZ-F12 level (Table 1 and Table S1).…”

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confidence: 99%

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The Trifluoromethyl Sulfinyl and Oxathiyl Radicals

Deng

et al. 2017

Chemistry A European J

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Two hitherto unreported sulfur-centered radicals CF SO and CF OS were generated in the gas phase through high-vacuum flash pyrolyses of sulfoxide CF S(O)X (X=CF , Cl, PhO) precursors. The CF OS molecule is the first experimental example that constitutes an oxathiyl radical. It was isolated and characterized by combining matrix-isolation IR and UV/Vis spectroscopy with quantum chemical computations up to the UCCSD(T)-F12/cc-pVTZ-F12 level of theory. Upon UV light irradiation (254 or 266 nm), sulfinyl radical (CF SO ) isomerizes to oxathiyl radical (CF OS ) in cryogenic noble gas matrices (Ar and Ne). Natural population analyses at the BP86/def2-TZVPP//UCCSD(T)-F12/cc-pVTZ-F12 level suggest that the spin density in CF OS is mainly localized on the sulfur atom (0.86), whereas, in CF SO the spin density is almost equally distributed on the sulfur (0.55) and oxygen (0.43) atoms.

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Section: Methodsmentioning

confidence: 99%

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confidence: 99%

The Trifluoromethyl Sulfinyl and Oxathiyl Radicals

Deng

et al. 2017

Chemistry A European J

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“…This force field was chosen because it provides the best description of frequencies of the C 2 F 6 molecule with the root-mean-square deviation δ ≈ 1 cm −1 . The advantage of a calculation using the data of [13] over ab initio calculations, e.g., [15], is that the parameters of the adopted force field can be used to calculate the asymmetric isotopologue of the molecule.…”

Section: Resultsmentioning

confidence: 99%