Very extended progression in absorption, not yet analyzed in detail. Tilford, Ginter, et al., 1970 give ω e = 2817.5,Ī1so observed in inert matrices Boursey, 1975. V=1,2,3 are increasingly diffuse B 1 = 9.29 6. Many other absorption bands in the region 83000 - 93000 cm -1 corresponding Rydberg series corresponding to excitation of a 2p electron. ↳ Kaiser, 1970 de Leeuw and Dymanus, 1973 ↳ Hansler and Oetjen, 1953 Jones and Gordy, 1964 Rosenberg, Lightman, et al., 1972 ↳ Jacques, 1959 Jacques and Barrow, 1959 missing citation ↳ missing citation Tilford, Ginter, et al., 1970 To higher members of the Rydberg series starting with L and M and converging to Numerous absorption bands above 123000 cm -1, tentatively assigned Position of 0-0 band (units noted in table) Observed transition(s) corresponding to electronic state Rotational constant – first term, centrifugal force (cm -1) Rotation-vibration interaction constant (cm -1) Rotational constant in equilibrium position (cm -1) Vibrational constant – third term (cm -1) Vibrational constant – second term (cm -1) Vibrational constant – first term (cm -1) Herzberg Symbols used in the table of constants SymbolĮlectronic state and / or symmetry symbol Secretary of Commerce on behalf of the U.S.A.ĭata compiled by: Klaus P. Your institution may already be a subscriber.įollow the links above to find out more about the dataīy the U.S. With the development of data collections included in ![]() The purpose of the fee is to recover costs associated NIST subscription sites provide data under theĭata Program, but require an annual fee to access. NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data).Computational Chemistry Comparison and Benchmark Database.Microwave spectra (on physics lab web site).Use this link for bookmarking this species This structure is also available as a 2d Mol file IUPAC Standard InChIKey: VEXZGXHMUGYJMC-UHFFFAOYSA-N Copy.The difference between the transition states for HCl and HF elimination is discussed. The threshold energy for Cl-F interchange was estimated as 67 kcal mol(-1). Threshold energies for HF and HCl elimination from CF(3)CFClCH(3) were assigned as 61.3 +/- 1.5 and 58.5 +/- 1.5 kcal mol(-1), respectively. ![]() ![]() Rate constants, branching ratios and kinetic-isotope effects then were calculated using RRKM theory with torsional motions treated as hindered internal rotations. Density function theory at the B3PW91/6-311+G(2d,p) and B3PW91/6-31G(d',p') levels was investigated, and the latter was chosen to calculate frequencies and moments of inertia for the molecules and transition states. The intramolecular kinetic-isotope effects (without correction for reaction path degeneracy) for HCl/DCl and HF/DF elimination from CF(3)CFClCH(2)D (CF(3)CFClCHD(2)) were 2.78 +/- 0.16 and 2.98 +/- 0.12 (0.82 +/- 0.04 and 0.91 +/- 0.03), respectively. The intermolecular kinetic isotope effects were 3.22 and 3.18 for the HCl and HF channels, respectively. The total (HF + HCl) elimination rate constants for CF(3)CFClCH(3) and CF(3)CFClCD(3) were 5.3 x 10(6) and 1.7 x 10(6) s(-1) with product branching ratios of 8.7 +/- 0.6 in favor of HCl (or DCl). Chemically activated CF(3)CFClCH(3), CF(3)CFClCD(3), CF(3)CFClCH(2)D, and CF(3)CFClCHD(2) molecules with 94 kcal mol(-1) of internal energy were formed by the combination of CF(3)CFCl radicals with CH(3), CD(3), CH(2)D, and CHD(2) radicals, which were generated from UV photolysis of CF(3)CFClI and CH(3)I, CD(3)I, CH(2)DI, or CHD(2)I.
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