On the role of s-cis conformers in the reaction of dienes with OH radicals

Physical Chemistry Chemical Physics

Volumn 6, Issue 9, 2004, Pages 2237-2244

  Francisco Márquez, Misaela ^a   Alvarez Idaboy, J Raúl ^b   Galano, Annia ^b   Vivier Bunge, Annik ^a  

^a DEPARTAMENTO DE QUÍMICA   (Mexico)

^b INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

1,3 BUTADIENE; FURAN; HYDROXYL RADICAL; ISOPRENE;

AB INITIO CALCULATION; ADDITION REACTION; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; CONFORMATIONAL TRANSITION; CORRELATION COEFFICIENT; DENSITY FUNCTIONAL THEORY; GEOMETRY; OXIDATION KINETICS; PHASE TRANSITION; REACTION ANALYSIS; TEMPERATURE DEPENDENCE;

EID: 2942553005     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b314003b     Document Type: Article

References (31)

1. Barbara J. Finlayson-Pitts and James N. Pitts, Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications, Academic Press, NY, 1999.
2. M. Traetteberg,Paulen, S. J. Cyvin, Y. N. Panchenko and V. I. Mochalov, J. Mol. Struct., 1984, 116, 141.
3. R. L. Lipnick and E. W. Garbisch, J. Am. Chem. Soc., 1973, 95, 6370.
4. J. Breulet, T. J. Lee and H. F. Schaefer, III, J. Am. Chem. Soc., 1984, 106, 6250.
5. M. E. Squillacote, R. S. Sheridan, O. L. Chapmann and F. A. L. Anet, J. Am. Chem. Soc, 1979, 101, 3657.
6. G. R. DE Mare, Y. N. Panchenko and J. V. Auwera, J. Phys. Chem. A, 1997, 101, 3998.
7. M. E. Squillacote, C. S. Semple and P. W. Mui, J. Am. Chem. Soc., 1985, 107, 6842.
8. M. Francisco-Márquez, J. R. Alvarez-Idaboy, A. Galano and A. Vivier-Bunge, Phys. Chem. Chem. Phys., 2003, 5, 1382.
9. S. E. Paulson and J. E. Seinfeld, J. Geophys. Res., 1992, 97, 20 703.
10. T. S. Dibble, J. Phys. Chem. A, 2002, 106, 6643.
11. R. Atkinson, S. M. Aschmann, E. C. Tuazon, J. Arey and B. Zielinska, Int. J. Chem. Kinet., 1989, 21, 594.
12. J. Park, C. G. Jongsma, R. Zhang and S. W. North, Phys. Chem. Chem. Phys., 2003, 5, 3638.
13. S. Dzhessati, A. R. Kyazimova, V. I. Tyulin and Y. A. Pentin, Vestn. Mosk. Univ., Ser. 2: Khim., 1968, 5, 19.
14. P. W. Mui and E. Grunwald, J. Phys. Chem., 1984, 88, 6240.
15. W. B. Smith and J. L. Massingill, J. Am. Chem. Soc., 1961, 83, 4301.
16. Y.-P. Sun, D. F. Sears and J. Saltiel, J. Am. Chem. Soc., 1988, 110, 6277.
17. M. J. Frisch, G. W. Trucks, H. B. Schelegel, B. G. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprinch, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Karkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennuncci, C. Pomelli, C. Adamo, S. Clifford, G. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Ciolowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Geomperts, R. L. Martin, D. J. Fox, T. A. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, V. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Che, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian 98, (Revision A. 1), Gaussian, Inc., Pittsburgh, PA, 1998.
18. C. Gonzalez and H. B. Schlegel, J. Phys. Chem., 1990, 94, 5523.
19. (a) I. Díaz-Acosta, J. R. Alvarez-Idaboy and A. Vivier-Bunge, Int. J. Chem. Kinet., 1999, 31, 29;
20. (b) J. R. Alvarez-Idaboy, I. Díaz-Acosta and A Vivier-Bunge, J. Comput. Chem., 1998, 19, 811;
21. (c) J. R. Alvarez-Idaboy, N. Mora-Diez and A. Vivier-Bunge, J. Am. Chem. Soc., 2000, 122, 2715;
22. (d) J. R. Alvarez-Idaboy, N. Mora-Diez, R. J. Boyd and A. Vivier-Bunge, J. Am. Chem. Soc., 2001, 123, 2018;
23. (e) A. Galano, J. R. Alvarez-Idaboy, M. E. Ruíz-Santoyo and A. Vivier-Bunge, J. Phys. Chem. A., 2002, 106, 9520.
24. W. T. Duncan, R. L. Bell and T. N. Truong, J. Comput. Chem., 1998, 19, 1039.
25. I. Garcia-Cruz, M. E. Ruiz-Santoyo, J. R. Alvarez-Idaboy and A. Vivier-Bunge, J. Comput. Chem., 1999, 8, 845.
26. Annia Galano, J. Raul Alvarez-Idaboy, L. A. Montero and Annik Vivier-Bunge, J. Comput. Chem., 2001, 22, 1138.
27. J. Raúl Alvarez-Idaboy, Annia Galano, Graciela Bravo-Pérez and Ma. Esther Ruiz, J. Am. Chem. Soc., 2001, 123, 8387.
28. V. H. Uc, I. García-Cruz, A. Hernández-Laguna and A. Vivier-Bunge, J. Phys. Chem. A, 2000, 104, 7847.
29. V. H. Uc, I. García-Cruz and A. Vivier-Bunge, Quantum Systems in Chemistry and Physics Vol. 2: Advanced Problems and Complex Systems, Kluwer Academic Publishers, London, 2000, p. 241.
30. I. Suh, D. Zhang, R. Y. Zhang, L. T. Molina and M. J. Molina, Chem. Phys. Lett., 2002, 364, 454.
31. R. Atkinson, Chem. Rev., 1986, 86, 69.