How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons?

Chemical Physics Letters

Volumn 444, Issue 1-3, 2007, Pages 17-22

  Hemelsoet, K ^a   Van Speybroeck, V ^a   Waroquier, M ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

DISCRETE FOURIER TRANSFORMS; MOLECULAR STRUCTURE; POLYCYCLIC AROMATIC HYDROCARBONS; REACTION KINETICS;

ABSTRACTION REACTIONS; KINETIC BARRIERS; REACTIVITY INDICATORS;

HYDROGEN;

EID: 34547588904     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.06.124     Document Type: Article

References (35)

1. Gonzales J.M., Barden C.J., Brown S.T., Schleyer P.v.R., Schaefer III H.F., and Li Q.-S. J. Am. Chem. Soc. 125 (2003) 1064 and references herein
2. Richter H., Mazyar O.A., Sumathi R., Green W.H., Howard J.B., and Bozzelli J.W. J. Phys. Chem. A 105 (2001) 1561
3. Frencklach M., and Warnatz J. Combust. Sci. Technol. 51 (1987) 265
4. Wauters S., and Marin G.B. Chem. Eng. J. 82 (2001) 267
5. Vereecken L., Peeters J., Bettingener H.F., Kaiser R.I., Schleyer P.v.R., and Schaefer III H.F. J. Am. Chem. Soc. 124 (2002) 2781
6. Hemelsoet K., Moran D., Van Speybroeck V., Waroquier M., and Radom L. J. Phys. Chem. A 110 (2006) 8942
7. Hemelsoet K., Van Speybroeck V., Moran D., Marin G.B., Radom L., and Waroquier M. J. Phys. Chem. A 110 (2006) 13624
8. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1988), Oxford Science Publications
9. Geerlings P., De Proft F., and Langenaeker W. Chem. Rev. 103 (2003) 1793
10. Roy R.K., and Pal S. J. Phys. Chem. 99 (1995) 17822
11. Misra G.P., and Sannigrahi A.B. J. Mol. Struct. (Theochem.) 361 (1996) 63
12. Chandra A.K., and Nguyen M.T. J. Chem. Soc. Perk. Trans. 2 (1997) 1415
13. Korchowiec J., and Uchimaru T. J. Phys. Chem. A 102 (1998) 6682
14. Nguyen H.M.T., Peeters J., Nguyen M.T., and Chandra A.K. J. Phys. Chem. A 108 (2004) 484
15. Chandra A.K., Uchimaru T., Sugie M., and Sekiya A. Chem. Phys. Lett. 318 (2000) 69
16. Nguyen H.M.T., Chandra A.K., Carl S.A., and Nguyen M.T. J. Mol. Struct. (Theochem.) 732 (2005) 219
17. Chandra A.K., and Nguyen M.T. Faraday Discuss. 135 (2007) 191
18. Pintér B., et al. J. Org. Chem. 72 (2007) 348
19. Modelli A., Mussoni L., and Fabbri D. J. Phys. Chem. A 110 (2006) 6482
20. Hemelsoet K., Van Speybroeck V., Marin G.B., De Proft F., Geerlings P., and Waroquier M. J. Phys. Chem. A 108 (2004) 7281
21. Gázquez J.L., and Mendéz F. J. Phys. Chem. 98 (1994) 4591
22. Pal S., and Chandrakumar K.R.S. J. Am. Chem. Soc. 122 (2000) 4145
23. Chandrakumar K.R.S., and Pal S. J. Phys. Chem. A 106 (2002) 11775
24. Romero M.deL., and Méndez F. J. Phys. Chem. A 107 (2003) 5874
25. Méndez F., Tamariz J., and Geerlings P. J. Phys. Chem. A 102 (1998) 6292
26. Yang W., and Mortier W.J. J. Am. Chem. Soc. 108 (1986) 5708
27. Ayers P.W. J. Chem. Phys. 122 (2005) 141102 and references herein
28. Gázquez J.L. J. Phys. Chem. A 101 (1997) 9464
29. M.J. Frisch et al., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
30. Becke A.D. J. Chem. Phys. 98 (1993) 5648
31. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
32. Boese A.D., and Martin J.M.L. J. Chem. Phys. 121 (2004) 3405
33. Hemelsoet K., Lesthaeghe D., Van Speybroeck V., and Waroquier M. J. Chem. Phys. C 111 (2007) 3028
34. Chirlian L.E., and Francl M.M. J. Comp. Chem. 8 (1987) 894
35. Tozer D.J., and De Proft F. J. Phys. Chem. A 109 (2005) 8923