Competing isomeric product channels in the 193 nm photodissociation of 2-chloropropene and in the unimolecular dissociation of the 2-propenyl radical
1.Calculated in S. G. Davis, C. K. Law, and H. Wang, J. Phys. Chem. A 103, 5889 (1999).
2.J. Niedzielski, J. Gawlowski, and T. Gierczak, J. Photochem. 21, 195 (1983).
3.T. Gierczak, J. Gawlowski, and J. Niedzielski, J. Photochem. Photobiol., A 43, 1 (1988).
4.H-J. Deyerl, I. Fischer, and P. Chen, J. Chem. Phys. 110, 1450 (1998).
5.H.-J. Deyerl, T. Gilbert, I. Fischer, and P. Chen, J. Chem. Phys. 107, 3329 (1997).
6.D. Stranges, M. Stemmler, X. Yang, J. D. Chesko, A. G. Suits, and Y. T. Lee, J. Chem. Phys. 109, 5372 (1998).
7.H. Hunziker and H. H. Gunthard, Spectrochim. Acta 21, 51 (1965).
8.S. Bell, G. A. Guirgis, A. R. Fanning, and J. R. Durig, J. Mol. Struct. 178, 63 (1988).
9.L. H. London and K. D. Moller, J. Mol. Struct. 2, 493 (1968).
10.J.-F. Riehl and K. Morokuma, J. Chem. Phys. 100, 8976 (1994).
11.W. Tsang, in Energetics of Organic Free Radicals, edited by J. A. Simhoes, A. Greenberg, and J. F. Liebman (Blackie, London, 1996), p. 22.
12.Assumes the vinylidene radical product isomerizes on a time scale rapid compared to the dissociation process, so energy released in the isomerization is included in
13.Estimated from a of 128.4 kcal/mol for calculated as described in the Discussion and subtracting the endothermicity at 0 K of (4) calculated at the G2(B3LYP) level of theory in Ref. 1.
14.Calculated from heats of formation at 0 K in Ref. 15 and a calculated heat of formation at 0 K at the G3 level of theory for 2-chloropropene by B. Ruscic referenced in the Discussion.
15.H. M. Rosenstock, K. Draxl, B. W. Steiner, and J. T. Herron, J. Phys. Chem. Ref. Data Suppl. 6, Suppl. 1, 774 (1977).
16.A. M. Mebel, W. M. Jackson, A. H. H. Chang, and S. H. Lin, J. Am. Chem. Soc. 120, 5751 (1998) but note that the allene-propyne zero-point energy level difference in this paper is 0.2 kcal/mol less than that given in Ref. 1.
17.Calculated as described in Ref. 14 and subtracting the 1.1 kcal/mol zero-point energy level difference between allene and propyne reported in Ref. 1.
18.Estimated by assuming they have similar endothermicities as the analogous reactions in vinyl chloride, cleavage of the trans-β C–H bond and elimination to form chlorovinylidene for the analogs to (8) and (10), respectively, calculated in Ref. 10.
19.M. J. Berry, J. Chem. Phys. 61, 3114 (1974).
20.Y. Mo, K. Tonokura, Y. Matsumi et al., J. Chem. Phys. 97, 4815 (1992).
21.M. Umemoto, K. Seki, H. Shinohara, U. Nagashima, N. Nishi, M. Kinoshita, and R. Shimada, J. Chem. Phys. 83, 1657 (1985).
22.P. T. A. Reilly, Y. Xie, and R. J. Gordon, Chem. Phys. Lett. 178, 511 (1991).
23.D. A. Blank, W. Sun, A. G. Suits, Y. T. Lee, S. W. North, and G. E. Hall, J. Chem. Phys. 108, 5414 (1998).
24.Y. Huang, Y.-A. Yang, G. He, and R. J. Gordon, J. Chem. Phys. 99, 2752 (1993);
24.Y. Huang, G. He, Y. Yang, S. Hashimoto, and R. J. Gordon, Chem. Phys. Lett. 229, 621 (1994).
25.Y. Huang, Y. Yang, G. He, S. Hashimoto, and R. J. Gordon, J. Chem. Phys. 103, 5476 (1995).
26.K. Tonokura, L. B. Daniels, T. Suzuki, and K. Yamashita, J. Phys. Chem. A 101, 7754 (1997).
27.M. Yoshimine, J. Pacansky, and N. Honjou, J. Am. Chem. Soc. 111, 4198 (1989).
28.J. H. Kiefer, S. S. Kumaran, and P. S. Mudipalli, Chem. Phys. Lett. 224, 51 (1994).
29.J. H. Kiefer, P. S. Mudipalli, S. S. Sidhu, R. D. Kern, B. S. Jursic, K. Xie, and H. Chen, J. Phys. Chem. A 101, 4057 (1997).
30.B. F. Parsons and L. J. Butler (in preparation).
31.K. A. Holbrook, M. J. Pilling, and S. H. Robertson, Unimolecular Reactions, 2nd ed. (Wiley, New York, 1996), Chap. 3.
32.X. Yang, J. Lin, Y. T. Lee, D. A. Blank, A. G. Suits, and A. M. Wodtke, Rev. Sci. Instrum. 68, 3317 (1997).
33.J. A. Mueller, J. L. Miller, L. J. Butler, F. Qi, O. Sorkhabi, and A. G. Suits, J. Phys. Chem. A. 104, 11261 (2000).
34.M. F. Arendt and L. J. Butler, J. Chem. Phys. 109, 7835 (1998).
35.P. W. Browning, D. C. Kitchen, M. F. Arendt, and L. J. Butler, J. Phys. Chem. 100, 7765 (1996).
36.B. F. Parsons, J. A. Mueller, S. L. Curry, P. C. Ray, and L. J. Butler, J. Chem. Phys. 111, 8486 (1999).
37.P. A. Heimann, M. Koike, C. W. Hsu et al., Rev. Sci. Instrum. 68, 1945 (1997).
38.A. D. Walsh, Trans. Faraday Soc. 41, 35 (1945).
39.M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. (Gaussian, Inc., Pittsburgh, PA., 1998).
40.M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
41.S. G. Lias, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by W. G. Mallard and P. J. Linstrom, February 2000, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov).
42.W. Kuhnel, E. Gey, and B. Ondruschka, Z. Phys. Chem. (Leipzig) 268, 23 (1987).
43.S. G. Lias and J. F. Liebman, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by W. G. Mallard and P. J. Linstrom, February 2000, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov).
44.W. A. Chupka and C. Lifshitz, J. Chem. Phys. 48, 1109 (1968).
45.T. L. Myers, D. C. Kitchen, B. Hu, and L. J. Butler, J. Chem. Phys. 104, 5446 (1996);
45.T. L. Myers, D. C. Kitchen, B. Hu, and L. J. Butler, and the erratum J. Chem. Phys. 105, 2948 (1996);
45.M. L. Morton, T. A. Stephenson, F. Qi, and L. J. Butler (in preparation).
46.K. A. Holbrook, M. J. Pilling, and S. H. Robertson, Unimolecular Reactions, 2nd ed. (Wiley, New York, 1996), Chap. 3.
47.W. L. Hase, D. L. Bunker, A General RRKM Program, QCPE 234 (1974).
48.The 59 cm−1 mode is replaced by a free rotor with H. Wang (private communication).
49.B. Ruscic, private communication of recent G3 calculations.
50.B. Ruscic, private communication of recent G3 calculations.
51.L. A. Shevtsova, A. M. Rozhov, and D. N. Andreevskii, Russ. J. Phys. Chem. 44, 852 (1970) gives a value of −5.9 kcal/mol at 298 K.
52.H. M. Rosenstock, K. Draxl, B. W. Steiner, and J. T. Herron, J. Phys. Chem. Ref. Data 6, Suppl. 1, 774 (1977).
53.J. L. Franklin and D. K. Sen Sharma, Adv. Mass Spectrom. 6, 947 (1974).
54.T. Ibuki, T. Murata, and Y. Takezaki, J. Phys. Chem. 78, 2543 (1974).
55.W. Tsang, private communication of work in progress.
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