Theoretical enthalpies of formation and O-H bond dissociation enthalpy of an α-tocopherol model and its free radical

Chemical Physics Letters

Volumn 388, Issue 4-6, 2004, Pages 274-278

  Espinosa Garcia J ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ALPHA TOCOPHEROL; FREE RADICAL; HYDROGEN;

ARTICLE; ATOM; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENTHALPY; GAS; HYDROGEN BOND; MATHEMATICAL COMPUTING; MOLECULAR MODEL; PHYSICAL PHASE; REACTION ANALYSIS;

EID: 1842688211     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.03.023     Document Type: Article

References (30)

1. Wolf G. Nutr. Rev. 55:1997;376.
2. Stocker R. Trends Biochem. Sci. 24:1999;219.
3. Tokumaru S., Ogino R., Shiromoto A., Iguchi H., Kojo S. Free Radical Res. 26:1997;169.
4. Pryor W.A. Free Radical Biol. Med. 28:2000;141.
5. Mellors A., Tappel A.I. J. Biol. Chem. 241:1966;4353.
6. Takayanagi R., Takashige K., Minakami S. Biochem. J. 192:1980;853.
7. Mohr D., Bowry V.W., Stocker R. Biochim. Biophys. Acta. 1126:1992;247.
8. Jackson R.A., Hosseini K.M. J. Chem. Soc. Chem. Commun. 967:1992.
9. Lucarini M., Pedulli G.F., Cipollone M. J. Org. Chem. 59:1994;5063.
10. Wayner D.D.M., Lusztyk E., Ingold K.U., Mulder P. J. Org. Chem. 61:1996;6430.
11. Heer M.I., Korth H-G., Mulder P. J. Org. Chem. 64:1999;6969.
12. Wright J.S., Carpenter D.J., McKay D.J., Ingold K.U. J. Am. Chem. Soc. 119:1997;4245.
13. J. Espinosa-García, J. Phys. Chem. A, accepted
14. Hehre W.J., Ditchfield R., Radom L., Pople J.A. J. Am. Chem. Soc. 92:1970;4796.
15. Pople J.A., Luke B.T., Frish M., Birkley J.S. J. Phys. Chem. 89:1985;2198.
16. Sana M., Leroy G. J. Mol. Struct. (Theochem). 226:1991;307.
17. Sana M., Nguyen M.T. Chem. Phys. Lett. 196:1992;390.
18. Frisch M.J.et al. GAUSSIAN 98 Program, Revision A.7. 1998;Gaussian Inc. Pittsburg, PA.
19. Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M. J. Phys. Chem. 98:1994;11623.
20. Becke A.D. J. Chem. Phys. 98:1993;5648.
21. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
22. Becke A.D. J. Chem. Phys. 98:1993;1372.
23. White A., Hadler P., Smith E.L. Biochemistry. 1968;McGraw-Hill Kogakuska, Tokyo.
24. Foti M., Ingold K.U., Lusztyk J. J. Am. Chem. Soc. 116:1994;9440.
25. Chase M.W., Davis C.A., Downey J.R., Frurip D.J., McDonald R.A., Syverud A.N. JANAF Thermochemical Tables, J. Phys. Chem. Reference Data Suppl. 1985;14.
26. Pedley J.B., Naylor R.D., Kirby S.P. Thermochemical Data of Organic Compounds. second edn. 1977;Chapman and Hill, London, New York.
27. Tsang W. Heats of formation of organic free radicals by kinetic methods. Martinho Simoes J.A., Greenberg A., Liebman J.F. Energetics of Organic Free Radicals. 1996;22 Blackic Academic and Professional, London.
28. Prosen E.J., Gilmout R., Rossini F.D. J. Res. NBS. 34:1945;65.
29. Cox J.D. Pure Appl. Chem. 2:1961;125.
30. Chirico R.D., Archer D.G., Hossenlopp I.A., Nguyen A., Steele W.V., Gammon B.E. J. Chem. Thermodyn. 22:1990;665.