First-principle kinetic modeling of the 1-chloroethyl unimolecular decomposition reaction

Industrial and Engineering Chemistry Research

Volumn 45, Issue 9, 2006, Pages 2981-2985

  Zheng, Xiaobo ^a   Blowers, Paul ^a  

^a University of Arizona   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL TRANSITION STATE THEORY (CTST); KINETIC MODELING; RICE-RAMSPERGER-KASSEL-MARCUS (RRKM); UNIMOLECULAR DECOMPOSITION REACTION;

COMPUTER SIMULATION; DECOMPOSITION; HYDROCARBONS; MATHEMATICAL MODELS; PRESSURE EFFECTS; REACTION KINETICS;

CHLORINE COMPOUNDS;

CHLORINE COMPOUNDS; COMPUTER SIMULATION; DECOMPOSITION; HYDROCARBONS; MATHEMATICAL MODELS; PRESSURE EFFECTS; REACTION KINETICS;

EID: 33646503251     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie051403g     Document Type: Article

References (45)

1. Gardiner, W. C.; Burcat, A. Combustion chemistry; Springer-Verlag: New York, 1984.
2. Warnatz, J.; Gardiner, W. C.; Burcat, A. Combustion Chemistry; Springer-Verlag: New York, 1984.
3. Chang, W. D.; Senkan, S. M. Detailed Chemical Kinetic Modeling Of Fuel-Rich Trichloroethane/Oxygen/Argon Flames. Environ. Sci. Technol. 1989, 23 (4), 442-450.
4. 2/Ar. Combust. Sci. Technol. 1994, 101 (1-6), 103-134.
5. Knyazev, V. D.; Bencsura, A.; Dubinsky, I. A.; Gutman, D.; Senkan, S. M. The unimolecular decomposition of 1-chloroethyl radical. Symp. (Int.) Combust., [Proc.] 1994, 25, 817-824.
6. Manion, J. A.; Louw, R. Studies In Gas-Phase Hydrogenolysis. 5. Gas-Phase Hydrogenolysis Of Chloroethene-Rates, Products, And Computer Modeling. J. Chem. Soc., Perkin Trans. 2 1988, 8, 1547-1555.
7. Lynch, B. J.; Truhlar, D. G. How well can hybrid density functional methods predict transition state geometries and barrier heights? J. Phys. Chem. A 2001, 105 (13), 2936-2941.
8. 5 reaction. J. Chem. Soc., Perkin Trans. 2 1997, 3, 637-641.
9. Truong, T. N.; Truong, T. T. T. A reaction class approach with the integrated molecular orbital plus molecular orbital methodology. Chem. Phys. Lett. 1999, 314 (5-6), 529-533.
10. Truong, T. N. Reaction class transition state theory: Hydrogen abstraction reactions by hydrogen atoms as test cases. J. Chem. Phys. 2000, 113 (12), 4957-4964.
11. Blowers, P.; Masel, R. Engineering energies in introduction approximations for activation hydrogen transfer reactions. AIChE J. 2000, 46(10), 2041-2052.
12. Wong, M. W.; Radom, L. Radical addition to alkenes: Further assessment of theoretical procedures. J. Phys. Chem. A 1998, 102 (12), 2237-2245.
13. Wong, M. W.; Radom, L. Radical-Addition to Alkenes-An Assessment of Theoretical Procedures. J. Phys. Chem. 1995, 99 (21), 8582-8588.
14. 2CN• Radicals to Substituted Alkenes: A Theoretical Study of the Reaction Mechanism. J. Am. Chem. Soc. 1994, 116 (14), 6284-6292.
15. Xiao, Y. T.; Longo, J. M.; Hieshima, G. B.; Hill, R. J. Understanding the kinetics and mechanisms of hydrocarbon thermal cracking: An ab initio approach. Ind. Eng. Chem. Res. 1997, 36 (10), 4033-4040.
16. Saeys, M.; Reyniers, M. F.; Marin, G. B.; van Speybroeck, V.; Waroquier, M. Ab initio calculations for hydrocarbons: Enthalpy of formation, transition state geometry, and activation energy for radical reactions. J. Phys. Chem. A 2003, 107 (43), 9147-9159.
17. Hehre, W. J. Ab initio molecular orbital theory; Wiley: New York, 1986.
18. Jensen, F. An introduction to computational chemistry; Wiley: New York, 1998.
19. Møller, C.; Plesset, M. S. Note on an approximation treatment for many-electron systems. Phys. Rev. 1934, 46 (7), 0618-0622.
20. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. Gaussian-2 Theory-Use of Higher-Level Correlation Methods, Quadratic Configuration-Interaction Geometries, and 2nd-Order Møller-Plesset Zero-Point Energies. J. Chem. Phys. 1995, 103 (10), 4192-4200.
21. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Bassolov, V.; Pople, J. A. Gaussian-3 theory using reduced Møller-Plesset order. J. Chem. Phys. 1997, 110, 4703.
22. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. Gaussian-3 (G3) theory for molecules containing first and second-row atoms. J. Chem. Phys. 1998, 109 (18), 7764-7776.
23. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. Gaussian-3 theory using density functional geometries and zero-point energies. J. Chem. Phys. 1999, 110 (16), 7650-7657.
24. Kedziora, G. S.; Pople, J. A.; Rassolov, V. A.; Ratner, M. A.; Redfern, P. C.; Curtiss, L. A. The relativistic Dirac-Coulomb-Fock effect on atomization energies. J. Chem. Phys. 1999, 110 (15), 7123-7126.
25. Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Allaham, M. A.; Shirley, W. A.; Mantzaris, J. A Complete Basis Set Model Chemistry. 1. The Total Energies of Closed-Shell Atoms and Hydrides of the 1st-Row Elements. J. Chem. Phys. 1988, 89 (4), 2193-2218.
26. Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. A complete basis set model chemistry. VII. Use of the minimum population localization method. J. Chem. Phys. 2000, 112 (15), 6532-6542.
27. Morihovitis, T.; Schiesser, C. H.; Skidmore, M. A. An ab initio study of beta-fragmentation reactions in some alkoxyacyl (alkoxycarbonyl) and related radicals. J. Chem. Soc., Perkin Trans. 2 1999, 10, 2041-2047.
28. Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies. J. Chem. Phys. 1999, 110 (6), 2822-2827.
29. Mayer, P. M.; Parkinson, C. J.; Smith, D. M.; Radom, L. An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure. J. Chem. Phys. 1998, 108 (2), 604-615.
30. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. A complete basis set model chemistry. 5. Extensions to six or more heavy atoms. J. Chem. Phys. 1996, 104 (7), 2598-2619.
31. Montgomery, J. A.; Ochterski, J. W.; Petersson, G. A. A Complete Basis Set Model Chemistry. 4. An Improved Atomic Pair Natural Orbital Method. J. Chem. Phys. 1994, 101 (7), 5900-5909.
32. Petersson, G. A.; Allaham, M. A. A Complete Basis Set Model Chemistry. 2. Open-Shell Systems and the Total Energies of the 1st-Row Atoms. J. Chem. Phys. 1991, 94 (9), 6081-6090.
33. Petersson, G. A.; Tensfeldt, T. G.; Montgomery, J. A. A Complete Basis Set Model Chemistry. 3. The Complete Basis Set-Quadratic Configuration- Interaction Family of Methods. J. Chem. Phys. 1991, 94 (9), 6091-6101.
34. Zheng, X.; Blowers, P. The investigation of hydrocarbon cracking reaction energetics using composite energy method. Mol. Simul. 2005, in press.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
36. Gonzalez, C.; Schlegel, H. B. An Improved Algorithm For Reaction-Path Following. J. Chem. Phys. 1989, 90 (4), 2154-2161.
37. Scott, A. P.; Radom, L. Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J. Phys. Chem. 1996, 100 (41), 16502-16513.
38. Gilbert, R. G.; Smith, S. C. Theory of unimolecular and recombination reactions; Blackwell Scientific Publications: Oxford, England, 1990.
39. Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular Reactions; John Wiley & Sons: Chichester, New York, 1996.
40. Zheng, X.; Blowers, P.; Zhang, N. Application of compound models for estimating rate constants of hydrocarbon thermal cracking reactions: The neopentyl radical beta-scission reaction. Mol. Simul. 2005, 31 (9), 615-621.
41. Zheng, X.; Blowers, P. Kinetic Modeling of the Propyl Radical β-Scission Reaction: An Application of Composite Energy Methods. Ind. Eng. Chem. Res. 2006, 45 (2), 530-535.
42. Zheng, X.; Blowers, P. The application of composite energy methods to n-butyl radical β-scission reaction kinetic estimations. Theor. Chem. Acc. 2005, in press.
43. Beyer, T.; Swinehart, D. F. Number of Multiply-Restricted Partitions. Commun. ACM 1973, 16 (6), 379.
44. Zheng, X.; Blowers, P. In Quantum chemical prediction of hydrocarbon cracking reactions; Proceedings of AIChE Annual Meeting, Austin, TX, 2004; American Institute of Chemical Engineers: Austin, TX, 2004; p 57e.
45. SAS Institute, version 8. SAS Institute: Cary, NC, 1999.