Kinetic parameters and geometry of the transition state in the unimolecular degradation of alcohols

Petroleum Chemistry

Volumn 49, Issue 5, 2009, Pages 343-353

  Pokidova, T S ^a   Denisov, E T ^a   Shestakov, A F ^a  

^a INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANOLS; ALKENOLS; CARBONYL COMPOUNDS; DEGRADATION REACTION; EXPERIMENTAL DATA; QUANTUM-CHEMICAL CALCULATION; REACTION CENTER; REVERSE REACTIONS; STERIC FACTOR; THREE MODELS; TRANSITION STATE; UNIMOLECULAR DEGRADATION; UNSATURATED ALCOHOLS;

CARBONYLATION; DEGRADATION; KINETIC PARAMETERS; OLEFINS; QUANTUM CHEMISTRY; RATE CONSTANTS;

ACTIVATION ENERGY;

EID: 70349876607     PISSN: 09655441     EISSN: 15556239     Source Type: Journal    
DOI: 10.1134/S0965544109050016     Document Type: Article

References (26)

1. N. N. Semenov, Selected Works, vol. 4: Some Problems in Chemical Kinetics and Reactivity (Nauka, Moscow, 2004) [in Russian].
2. Comprehensive Chemical Kinetics: Decomposition and Isomerisation of Organic Compounds, Ed. by C. H. Bamford and C. F. H. Tipper (Elsevier, Amsterdam, 1972), Vol. 5, p. 443.
3. T. S. Pokidova E. T. Denisov 2006 Neftekhimiya 46 2 100 1:CAS:528:DC%2BD28XlsFSjtLk%3D [Pet. Chem. 46, 84 (2006)]
4. T. S. Pokidova E. T. Denisov 2006 Khim. Fiz. 25 6 33 1:CAS:528: DC%2BD2sXltlGns7k%3D
5. E. T. Denisov 1997 Usp. Khim. 66 10 953 1:CAS:528:DyaK1cXntlamu74%3D
6. E. T. Denisov 2000 Usp. Khim. 69 2 166
7. E. T. Denisov, in General Aspects of the Chemistry of Radicals, Ed. by Z. B. Alfassi (Wiley, London, 1999), p. 79.
8. E. T. Denisov, T. G. Denisova, and T. S. Pokidova, in Handbook of Free Radical Initiators (Wiley, Hoboken, 2003).
9. A. F. Shestakov, E. T. Denisov, and N. S. Emel'yanova, Izv. Akad. Nauk, Ser. Khim., No. 4, 886 (2005)
10. I. V. Aleksandrov, Teor. Eksp. Khim., No. 12, 299 (1976).
11. NIST Standard Reference Database 19A. Positive Ion Energetics. Version 2.02 (Gaithersburg, 1994).
12. E. S. Domalski 1993 J. Phys. Chem. Ref. Data 2 805
13. A. B. Trenwith 1975 J. Chem. Soc. Faraday Trans. 1 71 2405 10.1039/f19757102405 1:CAS:528:DyaE28XjtVWntw%3D%3D
14. W. Tsang 1964 J. Chem. Phys. 40 1498 10.1063/1.1725353 1:CAS:528:DyaF2cXmtVarsA%3D%3D
15. E. A. Dorko D. B. McGhee C. E. Painter, et al. 1971 J. Phys. Chem. 75 2526 10.1021/j100685a020 1:CAS:528:DyaE3MXkvVOqsrg%3D
16. D. Lewis M. Keil M. Sarr 1974 J. Am. Chem. Soc. 96 4398 10.1021/ja00821a009 1:CAS:528:DyaE2cXkslOhtLs%3D
17. C. G. Newman H. E. O'Neal M. A. Ring, et al. 1979 Int. J. Chem. Kinet. 11 1167 10.1002/kin.550111104 1:CAS:528:DyaL3cXksl2htA%3D%3D
18. W. Tsang 1976 Int. J. Chem. Kinet. 8 173 10.1002/kin.550080203 1:CAS:528:DyaE28XktVCqtrs%3D
19. G. G. Smith and B. L. Yates, J. Chem. Soc., 7242 (1965).
20. R. August, I. McEwen, and R. Taylor, J. Chem. Soc., Perkin Trans. 2, No. 11, 1685 (1987).
21. J. Gonzalez-Vazquez A. Fernandez-Ramos E. Martinez-Nunez S. A. Vazquez 2003 J. Phys. Chem., A 107 1389 10.1021/jp021901s 1:CAS:528: DC%2BD3sXpvVajug%3D%3D
22. S. D. Peterson J. S. Francisko 2002 J. Phys. Chem., A 106 3106 10.1021/jp012763u 1:CAS:528:DC%2BD38Xhs1CisLg%3D (Pubitemid 35264119)
23. X. F. Duan M. Page 1995 J. Am. Chem. Soc. 117 5114 10.1021/ja00123a013 1:CAS:528:DyaK2MXltlykur8%3D
24. P. Sanchez-Anrada I. Alkorta J. Elguero 2001 J. Mol. Struct. (THEOCHEM) 544 5 10.1016/S0166-1280(00)00515-7
25. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Revision A.7 (Gaussian, Pittsburgh, 1998).
26. D. Stull, E. Westrum, and G. Sinke, The Chemical Thermodynamics of Organic Compounds (Wiley, New York, 1969; Mir, Moscow, 1971).