Kinetic modeling of tert-butyl radical decomposition reaction

AIChE Journal

Volumn 52, Issue 9, 2006, Pages 3216-3221

  Zheng, Xiaobo ^a   Blowers, Paul ^a  

^a University of Arizona   (United States)

Author keywords

CBS method; G3 method; Hydrocarbon cracking; Rate constant; Ten butyl radical

Indexed keywords

COMPLETE BASIS SET (CBS); G3 METHOD; HYDROCARBON CRACKING; TERT-BUTYL RADICAL;

CRACKING (CHEMICAL); DECOMPOSITION; MATHEMATICAL MODELS; RATE CONSTANTS; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES;

HYDROCARBONS;

CRACKING (CHEMICAL); DECOMPOSITION; HYDROCARBONS; MATHEMATICAL MODELS; RATE CONSTANTS; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES;

EID: 33748568204     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.10927     Document Type: Article

References (48)

1. Grayson M, Eckroth D. Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed. New York: Wiley-Interscience; 1984.
2. Olah GA, Molnar A. Hydrocarbon Chemistry. 2nd ed. New York: Wiley; 2003.
3. Xiao YT, Longo JM, Hieshima GB, Hill RJ. Understanding the kinetics and mechanisms of hydrocarbon thermal cracking: An ab initio approach. Ind. Eng. Chemistry Res. 1997;36:4033-4040.
4. Knyazev VD, Slagle IR. Unimolecular decomposition of n-C4H9 and iso-C4H9 radicals. J. of Phys. Chemistry. 1996;100:5318-5328.
5. Yamauchi N, Miyoshi A, Kosaka K, Koshi M, Matsui N. Thermal decomposition and isomerization processes of alkyl radicals. J. of Phys. Chemistry A. 1999;103:2723-2733.
6. Bencsura A, Knyazev VD, Xing SB, Slagle IR, Gutman D. Kinetics of the thermal decomposition of the n-propyl radical. Symposium (International) on Combustion, Proceedings. Williams & Wilkins. 1992; 24th:629-635.
7. Slagle IR, Batt L, Gmurczyk GW, Gutman D, Tsang W. Unimolecular decomposition of the neopentyl radical. J. of Phys. Chemistry. 1991: 95:7732-7739.
8. Knyazev VD, Dubinsky IA, Slagle IR, Gutman D. Experimental and theoretical-study of the sec-C4h9-reversible-arrow-Ch3 + C3h6 reaction. J. of Phys. Chemistry. 1994;98:11099-11108.
9. Knyazev VD, Dubinsky IA, Slagle IR, Gutman D. Unimolecular Decomposition of T-C4h9 Radical. J. of Phys. Chemistry. 1994;98: 5279-5289.
10. Knyazev VD, Tsang W. Chemically and thermally activated decomposition of secondary butyl radical. J. of Phys. Chemistry A. 2000; 104:10747-10765.
11. Zheng X, Blowers P. Evaluate of compound models for estimating rate constants of hydrocarbon thermal cracking reactions: Propyl radical -scission reaction. Ind. & Eng. Chemistry Res. 2006:45:530-535.
12. Zheng X, Blowers P. Kinetic modeling of 1-chloroethtyl unimolecular decomposition reaction with first principle methods. Ind. & Eng. Chemistry Res. 2006;45:2981-2985.
13. 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. Molecular Simulation. 2005:31:615-621.
14. Linstrom PJ, Mallard WG. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, March 2003, National Institute of Standards and Technology. Gaithersburg, MD, 20899 (http://webbook.nist.gov): 2003.
15. Lynch BJ, Truhlar DG. How well can hybrid density functional methods predict transition state geometries and barrier heights? J. of Phys. Chemistry A. 2001:105:2936-2941.
16. Jursic BS. Ab initio and hybrid density functional theory studies of the forward and reverse barriers for the C2H4 + H → C2H5 reaction. J. of the Chem. Soc.-Perkin Trans. 2. 1997:637-641.
17. Truong TN, Truong TTT. A reaction class approach with the integrated molecular orbital plus molecular orbital methodology. Chem. Phys. Letts. 1999:314:529-533.
18. Truong TN, Reaction class transition state theory: Hydrogen abstraction reactions by hydrogen atoms as test cases. J. of Chem. Phys. 2000:113:4957-4964.
19. Blowers P, Masel R. Engineering energies in introduction approximations for activation hydrogen transfer reactions. AIChE J. 2000;46: 2041-2052.
20. Wong MW, Radom L. Radical addition to alkenes: Further assessment of theoretical procedures. J. of Phys. Chemistry A. 1998:102:2237-2245.
21. Wong MW, Radom L. Radical-Addition to Alkenes - an Assessment of Theoretical Procedures. J. of Phys. Chemistry. 1995:99:8582-8588.
22. Wong MW, Pross A, Radom L. Comparison of the addition of ch3*, ch2oh*, and ch2cn* radicals to substituted alkenes: a theoretical-study of the reaction-mechanism. J. of the A. Chem. Soc. 1994;116:6284-6292.
23. Saeys M, Reyniers MF, Marin GB. Ab initio calculations for hydrocarbons: Enthalpy of formation, transition state geometry, and activa tion energy for radical reactions. J. of Phys. Chemistry A. 2003; 107: 9147-9159.
24. Frank J. Introduction to Computational Chemistry. West Sussex, U.K.: Wiley; 1999.
25. Curtiss LA, Raghavachari K, Pople JA. Gaussian-2 theory - use of higher-level correlation methods, quadratic configuration-interaction geometries, and 2nd-order Moller-Plesset zero-point energies. J. of Chem. Phys. 1995;103:4192-4200.
26. Curtiss LA, Redfem PC, Raghavachari K, Bassolov V, Pople JA. Gaussian-3 theory using reduced M?ller-Plesset order. J. of Chem. Phys. 1997:110:4703.
27. Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA. Gaussian-3 (G3) theory for molecules containing first and second-row atoms. J. of Chem. Phys. 1998:109:7764-7776.
28. Baboul AG, Curtiss LA, Redfern PC, Raghavachari K. Gaussian-3 theory using density functional geometries and zero-point energies. J. of Chem. Phys. 1999:110:7650-7657.
29. Kedziora GS, Pople JA, Rassolov VA, Ratner MA, Redfern PC, Curtiss LA. The relativistic Dirac-Coulomb-Fock effect on atomization energies. J. of Chem. Phys. 1999:110:7123-7126.
30. Petersson GA, Bennett A, Tensfeldt TG, Allaham MA, Shirley WA, Mantzaris J. A complete basis set model chemistry. 1. The total energies of closed-shell atoms and hydrides of the 1st-row elements. J. of Chem. Phys. 1988:89:2193-2218.
31. Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA. A complete basis set model chemistry. VII. Use of the minimum population localization method. J. of Chem. Phys. 2000:112:6532-6542.
32. Morihovitis T, Schiesser CH, Skidmore MA. An ab initio study of beta-fragmentation reactions in some alkoxyacyl (alkoxycarbonyl) and related radicals. J. of the Chem. Soc.-Perkin Transactions 2. 1999: 2041-2047.
33. Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies. J. of Chem. Phys. 1999; 110:2822-2827.
34. Mayer PM, Parkinson CJ, Smith DM, Radom L. An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure. J. of Chem. Phys. 1998:108:604-615.
35. Ochterski JW, Petersson GA, Montgomery JA. A complete basis set model chemistry. 5. Extensions to six or more heavy atoms. J. of Chem. Phys. 1996:104:2598-2619.
36. Montgomery JA, Ochterski JW, Petersson GA. A complete basis set model chemistry. 4. An improved atomic pair matural orbital method. J. of Chem. Phys. 1994;101:5900-5909.
37. Petersson GA, Allaham MA. A complete basis set model chemistry. 2. Open-shell systems and the total energies of the 1st-row atoms. J. of Chem. Phys. 1991:94:6081-6090.
38. Petersson GA, Tensfeldt TG, Montgomery JA. A complete basis set model chemistry. 3. The complete basis set-quadratic configurationinteraction family of methods. J. of Chem. Phys. 1991:94:6091-6101.
39. Blowers P, Zheng X, Homan K. Assessment of the suitability of using the composite G2, G3, and CBS-RAD methods for predicting activation energies. Chem. Eng. Communications. 2003;190:1233-1248.
40. Zheng X, Blowers P. The investigation of hydrocarbon cracking reaction energetics using composite energy method. Molecular Simulation. 2005:31:979-986.
41. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montegomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA. Gaussian 98, Revision A.7, Gaussian, Inc.: Pittsburgh PA; 1998.
42. Gonzalez C, Schlegel HB. An Improved Algorithm For Reaction-Path Following. J. of Chem. Phys. 1989:90:2154-2161.
43. . Scott AP, Radom L. Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J. of Phys. Chemistry. 1996:100:16502-16513.
44. Gilbert RG, Smith SC. Theory of unimolecular and recombination reactions. Oxford, U.K.: Blackwell Scientific Publications; 1990.
45. Holbrook KA, Pilling MJ, Robertson SH. Unimolecular Reactions. Chichester, New York: Wiley, 1996.
46. Beyer T, Swinehar D. Number of multiply-restricted partitions. Communications of the Acm. 1973;16:379-379.
47. Tsang W. Chemical kinetic data-base for combustion chemistry. 4. Isobutane. J. of Phys. and Chem. Ref. Data. 1990;19:1-68.
48. SAS Institute, version 8; 1999.