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CF3Br Literature survey on energetics: agust,www,....cf3br/PPT-090910ak

CF3Br Literature survey on energetics: agust,www,....cf3br/PPT-090910ak.ppt. Updated: 12.09.10; 13:35 o´clock. CF3 -> CF3 + + e-; IP :. http://pubs.acs.org/doi/abs/10.1021/jp011008d. Ionization Energy of CF 3 Deduced from Photoionization of Jet-Cooled CF 3 Br.

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CF3Br Literature survey on energetics: agust,www,....cf3br/PPT-090910ak

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  1. CF3Br Literature survey on energetics: agust,www,....cf3br/PPT-090910ak.ppt Updated: 12.09.10; 13:35 o´clock

  2. CF3 -> CF3 + + e-; IP : http://pubs.acs.org/doi/abs/10.1021/jp011008d Ionization Energy of CF3 Deduced from Photoionization of Jet-Cooled CF3Br J. Phys. Chem. A, 2001, 105 (36), pp 8296–8301 …From the corrected 0 K CF3+ appearance energy of 12.07 ± 0.02 eV, we calculate the adiabatic CF3 ionization energy to be 9.04 ± 0.04 eV, a value in excellent agreement with recent calculations and a number of experiments. …

  3. CF3Br -> CF3 + Br; D: http://pubs.acs.org/doi/abs/10.1021/j100877a039 Abstraction of Halogen Atoms by Methyl Radicals D. M. Tomkinson, H. O. Pritchard J. Phys. Chem., 1966, 70 (5), pp 1579–1581

  4. C – Br D: Quantitative relationship between bond dissociation energies, infrared stretching frequencies, and force constants in polyatomic molecules Andreas A. Zavitsas J. Phys. Chem., 1987, 91 (22), pp 5573–5577

  5. Bond energy for CH3-Br = 70.3 +/- 0.5 kcal mol-1 See: http://www3.hi.is/~agust/rannsoknir/rempi/ch3br/CH3-Br bond energy-070709ak.ppt => Bond energy for CF3-Br = 70.3 + 4 = ca. 74.3 kcal mol-1 (see above) x 349.755041 sbr: http://www3.hi.is/~agust/kennsla/ee04/ee404/toflur/e4pr5.JPG Bond energy CF3-Br = ca. 25986.80 cm-1 Agust,heima,...CF3Br/Sept10/XLS-120910ak.xls

  6. Semi schematic figure: Energy / cm-1 72912.48 + 25986.80cm-1 =98899.28 cm-1 CF3 + + Br 91980 cm-1 (NIST) CF3Br+ + e- CF3 + + Br- 71770.11 cm-1 9.04 ± 0.04 eV 72912.48 cm-1= 2 x 36456.25 cm-1 CF3 + Br Ca. 25986.80 cm-1 0 CF3Br Updated: 12.09.10 Agust,heima,...CF3Br/Sept10/XLS-120910ak.xls

  7. Comment: 1) Judging from this only 4 hv are needed in the excitation region near 2hv = 83000 cm-1 (41500 cm- 1= 1 hv) to form CF3+ as, 2hv + CF3Br ->-> CF3Br** CF3Br** -> CF3 + Br CF3 + 2hv -> CF3+ + e- Updated:: 11.09.10; 13:35 o´clock

  8. http://en.wikipedia.org/wiki/Electron_affinity_(data_page) : 35 Br Bromine 3.363590(3) eV Blondel, C. and Cacciani, P. and Delsart, C. and Trainham, R., Phys. Rev. A40, 3698 (1989) x 8065.54093 27129.17 cm-1 3.363590(3) eV E(CF3+ + Br-) = 25986.80 + 72912.48 - 27129.17 = 71770.11 Updated: 12.09.10 Agust,heima,...CF3Br/Sept10/XLS-120910ak.xls

  9. (Semi) schematic energy figure: E/cm -1 CF3 + + Br 98 899.28 cm-1 CF3Br+ + e- 91980 cm-1 80 000 cm-1 CF3 + + Br- 71 770.11 cm-1 {CF3+Br-}? Ion-pair state? ca. 25 986.80 cm-1 CF3 + Br CF3Br(?) R(CF3 –Br) Agust,heima,...CF3Br/Sept10/PXP-120910ak.pxp; Layout::0, Graph: 0, Table::0 Updated: 12.09.10

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