Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (07): 1623-1629.doi: 10.3866/PKU.WHXB201204112
• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles Next Articles
FENG Li-Xia1,2, JIN Ling-Xia1, WANG Wei-Na1, WANG Wen-Liang1
Received:
2012-02-09
Revised:
2012-04-10
Published:
2012-06-07
Contact:
WANG Wen-Liang
E-mail:wlwang@snnu.edu.cn
Supported by:
The project was supported by the National Natural Science Foundation of China (20873079).
MSC2000:
FENG Li-Xia, JIN Ling-Xia, WANG Wei-Na, WANG Wen-Liang. Mechanism and Kinetics of the Hydrogen Abstraction Reaction of C2H3 with CH3F[J].Acta Phys. -Chim. Sin., 2012, 28(07): 1623-1629.
(1) Farman, J. D.; Gardiner, B. G.; Shanklin, J. D. Nature 1985,315, 207. doi: 10.1038/315207a0 (2) Solomon, S. Nature 1990, 347, 347. (3) Zhou, X.; Zhou, B. Chin. J. Chem. 2011, 29, 1335. doi: 10.1002/cjoc.201180251 (4) Wang, L.; Zhao, Y.; Zhang, J.; Dai, Y.; Zhang, J. Theor. Chem. Acc. 2011, 128, 183. doi: 10.1007/s00214-010-0813-8 (5) Han,W.; Kennedy, E. M.; Mackie, J. C.; Dlugogorski, B. Z. Ind. Eng. Chem . Res. 2010, 49, 8406. doi: 10.1021/ie100349x (6) Sun, H.; He, H.; Pan, Y.; Pan, X.; Li, Z.;Wang, R. Chemical Physics Letters 2008, 450, 186. doi: 10.1016/j.cplett.2007.11.003 (7) Ali, M. A.; Rajakumar, B. J. Mol. Struct. -Theochem 2010, 949,73. doi: 10.1016/j.theochem.2010.03.006 (8) Gao, H.;Wang, Y.;Wan, S.; Liu, J.; Sun, C. J. Mol. Struct. -Theochem 2009, 913, 107. doi: 10.1016/j.theochem.2009.07.024 (9) Zhang, L.; Li, S. J. Mol. Struct. -Theochem 2008, 869, 6. doi: 10.1016/j.theochem.2008.08.012 (10) González-Lafont, À.; Lluch, J. M.; Varela-álvarez, A.; Sordo, J.A. J. Phys. Chem. B 2008, 112, 328. doi: 10.1021/jp075298v (11) Taghikhani, M.; Parsafar, G. A. J. Phys. Chem. A 2007, 111,8095. doi: 10.1021/jp072403s (12) Yang, J.; Zhang, S.W.; Li, Q. S. Chemical Journal of Chinese Universities 2007, 28, 1975. [杨静, 张绍文, 李前树. 高等学校化学学报, 2007, 28, 1975.] doi: 10.3321/j.issn:0251-0790.2007.10.040 (13) Zhang, L.; Li, S. J. Mol. Struct. -Theochem 2009, 901, 38.10.1016/j.theochem.2008.12.044 (14) Song, C.; Tian, Z.; Li, Q.; He, T. J. Mol. Struct. -Theochem2009, 910, 126. doi: 10.1016/j.theochem.2009.06.027 (15) Han,W.; Kennedy, E. M.; Kundu, S. K.; Mackie J. C.; Adesina,A. A.; Dlugogorski, B. Z. Journal of Fluorine Chemistry 2010,131 (7), 751. (16) Han,W.; Kennedy, E. M.; Mackie J. C.; Dlugogorski, B. Z.Journal of Hazardous Materials 2010, 180, 181. doi: 10.1016/j.jhazmat.2010.04.011 (17) Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.;Just, T.; Kerr, J. A.; Pilling, M. J.; Troe, J.;Walker, R.W.;Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. doi: 10.1063/1.555908 (18) Monks, P. S.; Nesbitt, F. L.; Payne,W. A.; Scanlon, M.; Stief, L.J.; Shallcross, D. E. J. Phys. Chem. 1995, 99 (47), 17151.19) Payne,W. A.; Monks, P. S.; Nesbitt, F. L.; Stief, L. J. J. Chem. Phys. 1996, 104, 9808. doi: 10.1063/1.471740 (20) Feng, C. J.; Zhang,W. C.; Du, B. N.; Mu, L. L. J. Mol. Struct. -Theochem 2007, 847, 79. doi: 10.1016/j.theochem.2007.09.001 (21) Fahr, A.; Laufer, A. H.; Tardy, D. C. J. Phys. Chem. A 1999,103, 8433. (22) Wang, X. L.; Yu, F.; Xie, D.; Liu, S. L.; Zhou, X. G. Acta Chimica Sinica 2008, 66 (22), 2499. [王新磊, 于锋, 谢丹, 刘世林, 周晓国. 化学学报, 2008, 66 (22), 2499.] (23) Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995,103 (9), 3440. (24) Knyazev, V. D.; Bencsura, Á.; Stoliarov, S. I.; Slagle, I. R. J. Phys. Chem. 1996, 100, 11346. (25) Li, Q. S.; Lu, R. H.;Wang, C. Y. J. Mol. Struct. -Theochem2004, 668, 35. doi: 10.1016/j.theochem.2003.10.014 (26) Mebel, A. M.; Diau, E.W. G.; Lin, M. C.; Morokuma, K. J. Am. Chem. Soc. 1996, 118 (40), 9759. (27) Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1995, 99, 2247. (28) Wang, H.; Liu, J. X.;Wang, B. S.; Kong, F. A. Acta Phys.-Chim. Sin. 2000, 16 (8), 674. [王惠, 刘建勋, 王宝山, 孔繁敖.物理化学学报, 2000, 16 (8), 674.] doi: 10.3866/PKU.WHXB20000801 (29) Oguchi, T.; Sato, Y.; Matsui, H. Chemical Physics Letters 2009,472, 181. doi: 10.1016/j.cplett.2009.03.012 (30) Wang, L. C.;Wang, X.; Tian, A. M. Acta Chimica Sinica 2008,60 (3), 457. [李来才, 王欣, 田安民, 化学学报, 2008, 60 (3), 457.] (31) Benson, S.W. Int. J. Chem. Kinet. 1994, 26, 997. doi: 10.1002/kin.550261005 (32) Boullart,W.; Nguyen, M. T.; Peeters, J. J. Phys. Chem. 1994, 98 (33), 8036. (33) Feng,W. H.;Wang, B. S.;Wang, H.; Kong, F. A. Acta Phys. -Chim. Sin. 2000, 16 (9), 776. [冯文辉, 王宝山, 王惠, 孔繁敖. 物理化学学报, 2000, 16 (9), 776.] doi: 10.3866/PKU.WHXB20000903 (34) Huang, C. S.; Zhu, Z. Q.; Ran, Q.; Chen, C. X.; Chen, Y. Acta Phys. -Chim. Sin. 2003, 19 (1), 51. [黄存顺, 朱志强, 冉琴,陈从香, 陈旸. 物理化学学报, 2003, 19 (1), 51.] doi: 10.3866/PKU.WHXB20030112 (35) Shestov, A. A.; Popov, K. V.; Slagle, I. R.; Knyazev, V. D.Chemical Physics Letters 2005, 408, 339. doi: 10.1016/j.cplett.2005.04.057 (36) Goldsmith, C. F.; Ismail, H.; Abel, P. R.; Green,W. H.Proceedings of the Combustion Institute 2009, 32, 139. doi: 10.1016/j.proci.2008.06.142 (37) Muszyńska, M.; Ratkiewicz, A.; Huynh, L. K.; Truong, T. N.J. Phys. Chem. A 2009, 113, 8327. doi: 10.1021/jp903762x (38) Feng, S.; Duan,W. Z.; Liu, Q.; Liu, F. L. J. Mol. Struct. -Theochem 2009, 897, 1. doi: 10.1016/j.theochem.2008.10.019 (39) Burgess, D. R., Jr.; Zachariah, M. R.; Tsang,W.;Westmoreland,P. R. Prog. Energy Combust. Sci. 1996, 21, 453. (40) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03,Revision C.02; Gaussian Inc.:Wallingford, CT, 2004. (41) Thiesemann, H.; Clifford, E. P.; Taatjes, C. A.; Klippenstein, S.J. J. Phys. Chem. A 2001, 105, 5393. (42) Chuang, Y. Y.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. A1999, 103, 1140. (43) Chuang, Y. Y.; Corchado, J. C.; Fast, P. L.; et al. Polyrate,Version 8.2; University of Minnesota: Minneapolis, 1999. (44) JANAF Thermochemical Tables, 2nd ed.; Stull, D. R., Prohet, H.Eds. National Standard Reference Data Series N0 37, NationalBureau of Standards, US Government, Printing Office:Washington, DC, 1971. (45) Duncan, J. L. Mol. Phys. 1974, 28, 1177. doi: 10.1080/00268977400102501 (46) Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334. doi: 10.1021/ja01607a027 (47) Fahr, A.; Laufer, A. H. J. Phys. Chem. 1988, 92 (29), 7229. (48) Ira, N. L. Molecular Spectroscopy;Wiley: New York, 1975. (49) Olleta, A. C.; Taccone, R. A. J. Mol. Struct. -Theochem 2000,507, 25. doi: 10.1016/S0166-1280(99)00346-2 (50) Liu, J. Y.; Li, Z. S.; Dai, Z.W.; Zhang, G.; Sun, C. C. Chem. Phys. 2004, 296, 43. doi: 10.1016/j.chemphys.2003.09.028 (51) Zhang, Q. Z.; Zhang, R. Q.; Gu, Y. S. J. Phys. Chem. A 2004,108, 1064. doi: 10.1021/jp036446u (52) Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994,98 (11), 2744. (53) Kolesov, V. P. Russ. Chem. Rev. 1978, 47, 1145. (54) Pickard, J. M.; Rodgers, A. S. Int. J. Chem. Kinet. 1983, 15,569. doi: 10.1002/kin.550150607 (55) Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Corne11University Press: Ithaca, NY, 1960; p 260. (56) Martell, J. M.; Boyd, R. J. J. Phys. Chem. 1995, 99, 13402. doi: 10.1021/j100036a014 (57) Garrett, B. C.; Truhlar, D. G. J. Am. Chem. Soc. 1979, 101 (16),4534. |
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