Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with alkenes: Ethene

Journal of Organic Chemistry

Volumn 63, Issue 20, 1998, Pages 6978-6983

  Filar Perez Casany, M ^a,b   Nebot Gil, Ignacio ^a   Sânchez Marin, José ^a   Tomâs Vert, Francisco ^a   Martfnez Ataz, Ernesto ^a   Cabanas Galân, Beatriz ^a   Aranda Rubio, Alfonso ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

^b UNIVERSITY OF CASTILLA LA MANCHA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000810403     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo980779j     Document Type: Article

References (31)

1. Wayne, R. P.; Barnes, I.; Biggs, P.; Burrows, J. P.; Canosa-Mas, C. E.; Hjorth, J.; Bras, G. L.; Moortgat, G. K.; Ferner, D.; Poulet, G.; Restelli, G.; Sidebottom, H.Atmos. Environ. 1991, 25A, 1.
2. Atkinson, R. J. Phys. Chem. Réf. Data 1991, 20, 459.
3. Atkinson, R.; Aschmann, S. M.; J. N. Pitts, J. J. Phys. Chem. 1988, 92, 3454.
4. Morris, E. D. J.; Niki, H. J. Phys. Chem. 1974, 78, 1337.
5. Japar, S. M.; Niki, H. J. Phys. Chem. 1975, 79, 1629.
6. Bandow, H.; Okuda, M.;; Akimoto, H. J. Phys. Chem. 1980, 84, 3604.
7. Wille, U.; Rahman, M. M.; Schindler, R. N. Ber. Bunsen. Phys. Chem. 1992, 96, 833.
8. Wille, U.; Schindler, R. N. Ber. Bunsen. Phys. Chem. 1993, 97, 1447.
9. Benter, T.; Liesner, M.; Schindler, R. N.; Skov, H.; Hjorth, J.; Restelli, G. J. Phys. Chem. 1994, 98, 10492.
10. Bemdt, T.; Böge, O. Ber. Bunsen. Phys. Chem. 1994, 98, 869.
11. Bemdt, T.; B0ge, O. J. Atmos. Chem. 1995, 21, 275.
12. Marston, G.; Monks, P.; Canosa-Mas, C.; R. P. Wayne. J. Chem. Soc., Faraday Trans. 1993, 59, 3899.
13. Hurley, A. C. Introduction to the Electron Theory of Small Molecules; Academic Press: New York, 1976.
14. Roos, B. In Ab Initia Methods in Quantum Chemistry-11; Lawley, K. P., Ed.; J. Wiley and Sons Ltd.: Chichester, 1987.
15. Dewar, M. J. S.; Zoebisch, E. G.; Healy, F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 707, 3902.
16. Vinson, L.; J. J. Dannenberg. J. Am. Chem. Soc. 1989,11,2777.
17. Hegarty, D.; Robb, M. A. Mol. Phys. 1979, 38, 1795.
18. Eade, R. H. E.; Robb, M. A. Chem. Phys. Lett. 1981, 83, 362.
19. Schlegel, H. B.; Robb, M. A. Chem. Phys. Lett. 1982, 93, 43.
20. Bernard!, F.; Bottini, A.; McDougall, J. J. W.; Robb, M. A.; Schlegel, H. B. Far. Symp. Chem. Soc. 1984, 19, 137.
21. Frisch, M. J.; Ragazos, I. N.; Robb, M. A.; Schlegel, H. B. Chem. Phys. Lett. 1992, 189, 524.
22. J. J. P. Stewart. MOPAC 93. Technical report, Fujitsu Limited, Tokyo Japan 1993.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94 revision d.3. Technical report, Gaussian Inc. Pittsburgh, PA, 1995.
24. Baker, J. J. Comput. Chem. 1986, 7, 385.
25. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
26. Hehre, W.; Radom, L.; Schleyer, P.; Pople, J. Ab initia Molecular Orbital Theory; Wiley-Interscience: New York, 1986.
27. Hariharan, P.; Pople, J. Chem. Phys. Lett. 1972, 16, 217.
28. Anglada, J.; Bofill, J. Chem. Phys. Lett. 1995, 243, 151.
29. Barnes, L; Bastian, V.; Becker, K. H.; Tong, Z. J. Phys. Chem. 1990, 94, 2413.
30. Dlugokencky, E. J.; J.Howard, C. J. Phys. Chem. 1989,93,1091.
31. Hehre, W. J. Practical Strategies for Electronic Structure Calculations; Wavefunction, Inc: Irvine, CA, 1995.