The C-H bond dissociation energies of polycyclic aromatic hydrocarbons

Journal of Molecular Structure: THEOCHEM

Volumn 366, Issue 3, 1996, Pages 219-226

  Aihara, Jun Ichi ^a   Fujiwara, Kenji ^a   Harada, Akinori ^a   Ichikawa, Hiroshi ^b   Fukushima, Kunio ^a   Hirota, Fumihiko ^a   Ishida, Toshimasa ^a  

^a SHIZUOKA UNIVERSITY   (Japan)

^b HOSHI UNIVERSITY   (Japan)

Author keywords

C H bond; Dissociation energy; PM3; Polycyclic aromatic hydrocarbon

Indexed keywords

EID: 0000402723     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04573-3     Document Type: Article

References (19)

1. H.F. Calcote, Combust. Flame, 42 (1981) 215.
2. Ph. Gerhardt and K.H. Homann, J. Phys. Chem., 94 (1990) 5381.
3. E.J. Gallegos, J. Phys. Chem., 72 (1968) 3452.
4. J.L. Puget and A. Léger, Ann. Rev. Astron. Astrophys., 27 (1989) 161.
5. L.J. Allamandola, A.G.G.M. Tielens and J.R. Barker, Astrophys. J., Suppl. Ser., 71 (1989) 733.
6. J. Pacansky, B. Liu and D. DeFrees, J. Org. Chem., 51 (1986) 3720.
7. J. Berkowitz, G.B. Ellison and D. Gutman, J. Phys. Chem., 98 (1994) 2744.
8. G.E. Davico, V.M. Bierbaum, C.H. DePuy, G.B. Ellison and R.R. Squires, J. Am. Chem. Soc., 117 (1995) 2590.
9. Y.-P. Ho, R.C. Dunbar and C. Lifshitz, J. Am. Chem. Soc., 117 (1995) 6504.
10. A. Omont, Astron. Astrophys., 164 (1986) 159.
11. A. Streitwieser, Jr., Molecular Orbital Theory for Organic Chemists, Wiley, New York, 1961, Chapter 11.
12. J.J.P. Stewart, J. Comput. Chem., 10 (1989) 209.
13. MOPAC VER. 6, J.J.P. Stewart, QCPE Bull., 9 (1989) 10. Revised as Ver. 6.01 by T. Hirano, Univ. Tokyo for UNIX machines, JCPE Lett., 1 (1989) 10.
14. R.A. Hites and W.J. Simonsick, Jr., Calculated Molecular Properties of Polycyclic Aromatic Hydrocarbons, Elsevier, Amsterdam, 1987.
15. J.B. Pedley, R.D. Naylor and S.P. Kirby, Thermochemical Data of Organic Compounds, 2nd edn., Chapman and Hall, London, 1986.
16. M.J.S. Dewar and C. de Llano, J. Am. Chem. Soc., 91 (1969) 789.
17. R.H. Chen, S.A. Kafafi and S.E. Stein, J. Am. Chem. Soc., 111 (1989) 1418.
18. D.W.J. Cruickshank, Tetrahedron, 17 (1962) 155.
19. K.D. Bartle and D.W. Jones, J. Phys. Chem., 73 (1969) 293.