Theoretical enthalpies of formation for atmospheric hydroxycarbonyls

Journal of Molecular Structure: THEOCHEM

Volumn 713, Issue 1-3, 2005, Pages 119-125

  Espinosa Garcia J ^a   Dóbé, Sándor ^b  

^a UNIVERSITY OF EXTREMADURA   (Spain)

^b CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

Atmospheric chemistry; G3 and DFT(B3LYP) theoretical enthalpies of formation; Glycolaldehyde; HOC .HC(O)H radical; HOCH2C .O radical; Hydroxyacetone

Indexed keywords

ACETONE; FREE RADICAL; HYDROCARBON; ISOPRENE;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; ENTHALPY; MATHEMATICAL COMPUTING; PHOTOOXIDATION; QUANTUM CHEMISTRY; THEORETICAL STUDY;

EID: 10644281261     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.11.002     Document Type: Article

References (45)

1. R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson Jr., J.A. Kerr, M.J. Rossi, and J. Troe J. Phys. Chem. Ref. Data 28 1999 191
2. R. Atkinson, and J. Arey Acc. Chem. Res. 31 1998 574
3. M.E. Jenkin, and K.C. Clemitshaw Atmos. Environ. 34 2000 215
4. D. Grossman, G.K. Moortgat, M. Kibler, S. Schlomski, K. Bachmann, B. Alicke, A. Geyer, U. Platt, M.U. Hammer, B. Vogel, D. Mihelcic, A. Hofzumahaus, F. Holland, J. Geophys. Res. Atmos. 108 (D4) (2003) art. no. 8250.
5. R.S. Spaulding, G.W. Schade, A.H. Goldstein, and M.J. Charles J. Geophys. Res. 2003 4247 doi: 10.1029/2002JD002478
6. E.C. Tuazon, and R. Atkinson Int. J. Chem. Kinet. 21 1989 1141
7. D. Grosjean, E.L. Williams, and E. Grosjean Environ. Sci. Technol. 27 1993 830
8. M. Trainer, E.J. Williams, D.D. Parish, M.P. Buhr, E.M. Allwine, H.H. Westberg, F.C. Fehsenfeld, and S.C. Liu Nature 329 1987 705
9. A. Guenther, C.N. Hewitt, D. Erickson, eR. Fall, C. Geron, T. Graedel, P. Harley, L. Klinger, M. Lerdau, W.A. McKay, T. Pierce, B. Scholes, R. Steinbrecher, R. Tallamraju, J. Taylor, and P. Zimmerman J. Geophys. Res. 100 D5 1995 8873
10. R. Atkinson J. Phys. Chem. Ref. Data 26 1997 215
11. J.M. Hollis, E.J. Lovas, and P.R. Jewell Astrophys. J. 540 2000 L10
12. H. Niki, P.D. Maker, C.M. Savage, and M.D. Hurley J. Phys. Chem. 39 2001 171
13. D. Dagaut, R. Liu, T.J. Wallington, and M.J. Kurylo J. Phys. Chem. 93 1989 7838
14. C. Bacher, G.S. Tyndall, and J.J. Orlando J. Atmos. Chem. 39 2001 171
15. J.J. Orlando, G.S. Tyndall, J.-M. Fracheboud, E.G. Estupiñan, S. Habercorn, and A. Zimmer Atmos. Environ. 33 1999 1621
16. Y. Wu, D. Xie, and Y. Xue J. Comput. Chem. 24 2003 931
17. M. Ochando-Pardo, J. Nebot-Gil, A. González-Lafont, and J.M. Lluch J. Phys. Chem. A 108 2004 5117
18. B. Viskolcz, and T. Bérces Phys. Chem. Chem. Phys. 2 2000 5430
19. G. Leroy, M. Sana, and C. Willante J. Mol. Struct. (Theochem) 234 1991 303
20. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 764
21. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
22. R.M. Dreizler, and E.K.U. Gross Density Functional Theory 1990 Springer Berlin
23. J.K. Labanowski J.E. Andzelm Density Functional Methods in Chemistry 1991 Springer Berlin
24. L.J. Bartolotti, and K. Flurchick K.B. Lipkowitz D.B. Boyd Reviews in Computational Chemistry 7 1986 VCH 7 187
25. A.St. Amant K.B. Lipkowitz D.B. Boyd Reviews in Computational Chemistry 7 1986 VCH 217
26. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
27. A.D. Becke J. Chem. Phys. 98 1993 5648
28. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
29. M.J. Frisch gaussian 98 1998 Gaussian Inc. Pittsburgh, PA
30. S.W. Benson Thermochemical Kinetics 1976 Wiley New York
31. T.J. Lee, and P.R. Taylor Int. J. Quantum Chem. Symp. 23 1989 199
32. J. Espinosa-García, A. Márquez, and S. Dóbé Chem. Phys. Lett. 373 2003 350
33. N.I. Butkovskaya, A. Kukui, and G. le Bras J. Phys. Chem. A 108 2004 1160
34. T. Gierczak, J.B. Burkholder, S. Bauerle, and A.R. Ravishankara Chem. Phys. 231 1998 229
35. M.W. Chase, C.A. Davis, J.R. Downey, D.J. Frurip, R.A. McDonald, and A.N. Syverud JANAF thermochemical tables J. Phys. Chem. Reference Data Suppl. 1985 14
36. D.A. Pittane, and G. Pilcher J. Chem. Soc. Faraday Trans. 68 1972 2224
37. J.A. Seetula, J.J. Russell, and D. Gutman J. Am. Chem. Soc. 112 1990 1347
38. J.B. Pedley, R.D. Naylor, and S. Kirby Thermochemical Data of Organic Compounds Second ed. 1986 Chapman & Hill London
39. A. Petrank, M. Iraqi, I. Dotan, and C. Lifshitz Int. J. Mass Spectrom. Ion Process. 117 1992 223
40. J.H.S. Green Chem. Ind. (London) 1960 1215
41. G. Bouchoux, J. Chamot-Rooke, D. Leblanc, P. Mourgues, and M. Sablier Chem. Phys. Chem. 2 2001 235
42. K.B. Wiberg, L.S. Crocker, and K.M. Morgan J. Am. Chem. Soc. 113 1991 3447
43. J.L. Holmes, F.P. Lossing, and P.M. Mayer J. Am. Chem. Soc. 113 1991 9723
44. J. Espinosa-García, F.J. Olivares del Valle, G. Leroy, M. Sana, and C. Willante J. Mol. Struct. (Theochem) 258 1992 315
45. R.K. Talukdar, T. Gierczak, D.C. McCabe, and A.R. Ravishankara J. Phys. Chem. A 107 2003 5021