Theoretical enthalpies of formation and C-H bond dissociation enthalpies of n-bromopropane and its free radicals

Chemical Physics Letters

Volumn 377, Issue 5-6, 2003, Pages 607-612

  Espinosa Garcia J ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE DERIVATIVE; CARBON; FREE RADICAL; HYDROGEN; N BROMOPROPANE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; DISSOCIATION; ENTHALPY; HYDROGEN BOND; MOLECULAR INTERACTION; REACTION ANALYSIS;

EID: 0141676894     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(03)01200-4     Document Type: Article

References (29)

1. D.L. Albritton, R.T. Watson, Methyl Bromide: Its Atmospheric Science, Technology and Economics, Montreal Protocol Assessment Supplement, UNEP, Nairobi, Kenya, 1993.
2. D.L. Albritton, R.T. Watson, P.J. Aucamp (Assessment co-chairs), Scientific Assessment of Ozone Depletion: 1994, World Meteorological Organization, Global Ozone Research and Monitoring Project - Report No. 37; WMO, Geneva, 1995.
3. Le Bras G., Platt U. Geophys. Res. Lett. 22:1995;599.
4. Hausmann M., Platt U. J. Geophys. Res. 99:1994;25399.
5. Bierbach A., Barnes I., Becker K.H. Int. J. Chem. Kinet. 28:1996;565.
6. Pedley J.B., Naylor R.D., Kirby S.P. Thermochemical Data of Organic Compounds. second ed. 1977;Chapman and Hill, London, NY.
7. Bjellerup L. Acta Chem. Scand. 15:1961;121.
8. Davies J., Lacher J.R., Park J.D. Trans. Faraday Soc. 61:1965;2413.
9. Hehre W.J., Ditchfield R., Radom L., Pople J.A. J. Am. Chem. Soc. 92:1970;4796.
10. Pople J.A., Luke B.T., Frish M., Birkley J.S. J. Phys. Chem. 89:1985;2198.
11. Sana M., Leroy G. J. Mol. Struct. (Theochem). 226:1991;307.
12. Sana M., Nguyen M.T. Chem. Phys. Lett. 196:1992;390.
13. Espinosa-García J., García-Bernáldez J.C. Phys. Chem. Chem. Phys. 4:2002;4096.
14. Kawamura H., Koga N., Morokuma K. J. Am. Chem. Soc. 114:1992;8687.
15. Maseras F., Koga N., Morokuma K. Organometallics. 13:1994;4008.
16. Maseras F., Morokuma K. J. Comp. Chem. 16:1995;1170.
17. Humbel S., Sieber S., Morokuma K. J. Chem. Phys. 105:1996;1959.
18. Svensson M., Humbel S., Morokuma K. J. Chem. Phys. 105:1996;3654.
19. Svensson M., Humbel S., Froese R.D.J., Matsubara T., Sieber S., Morokuma K. J. Phys. Chem. 100:1996;19357.
20. Dapprich S., Komaromi I., Byun K.S., Morokuma K., Frisch M.J. J. Mol. Struct. (Theochem). 461:1999;1.
21. M.J. Frisch et al., GAUSSIAN 98 program, Revision A.7, Gaussian Inc., Pittsburg, PA, 1998.
22. Espinosa-García J. Phys. Chem. Chem. Phys. 4:2002;1807.
23. Bartlett R.J. J. Phys. Chem. 93:1989;1697.
24. Stephens P.J., Devlin F.J., Chabalowski C.F., Frich M.K. J. Phys. Chem. 98:1994;11623.
25. Becke A.D. J. Chem. Phys. 98:1993;5648.
26. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
27. Chase M.W., Davis C.A., Downey J.R., Frurip D.J., McDonald R.A., Syverud A.N. J. Phys. Chem. Ref. Data Suppl. 1985;14.
28. W.B. DeMore, S.P. Sander, D.M. Golden, R.F. Hampson, M.J. Kurylo, C.J. Howard, A.R. Ravishankara, C.E. Kolb, M. Molina, Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, JPL Publication 94-26, JPL, Pasadena, CA, 1994.
29. Seetula J.A., Russell J.J., Gutman D. J. Am. Chem. Soc. 112:1990;1347.