CH bond dissociation energies of polycyclic aromatic hydrocarbon molecular cations: Theoretical interpretation of the (M-1)+ peak in the mass spectra

Journal of Mass Spectrometry

Volumn 31, Issue 11, 1996, Pages 1216-1220

  Fujiwara, Kenji ^a   Harada, Akinori ^a   Aihara, Jun Ichi ^a  

^a SHIZUOKA UNIVERSITY   (Japan)

Author keywords

CH bond dissociation energy; Heat of formation; PAH molecular cation; PM3 molecular orbital model; Polycyclic arylium ion

Indexed keywords

POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CALCULATION; DRUG STRUCTURE; MASS SPECTROMETRY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; TECHNIQUE; THEORY;

EID: 0029851976     PISSN: 10765174     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-9888(199611)31:11<1216::AID-JMS409>3.0.CO;2-M     Document Type: Article

References (23)

1. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
2. Catalog of Mass Spectral Data. American Petroleum Institute, Research Project 44, Carnegie Institute of Technology, Pittsburgh, PA (1975-1982).
3. E. J. Gallegos, J. Phys. Chem. 72, 3452 (1968).
4. H. F. Calcote, Combust. Flame 42, 215 (1981).
5. Ph. Gerhardt and K. H. Homann, J. Phys. Chem. 94, 5381 (1990).
6. A. Omont, Astron. Astrophys. 164, 159 (1986).
7. J. L. Puget and A. Léger, Annu. Rev. Astron. Astrophys. 27, 161 (1989).
8. L. J. Allamandola, A. G. G. M. Tielens and J. R. Barker, Astrophys. J., Suppl. Ser. 71, 733 (1989).
9. W. A. Waters, J. Chem. Soc. 266 (1942).
10. J. D. Dill, P. von R. Schleyer, J. S. Binkley, R. Seeger, J. A. Pople and E. Haselbach, J. Am. Chem. Soc. 98, 5428 (1976).
11. P. von R. Schleyer, A. J. Kos and K. Raghavachari, J. Chem. Soc., Chem. Commun. 1296 (1983).
12. F. Bernardi, F. Grandinetti, A. Guarino and M. A. Robb, Chem. Phys. Lett. 153, 309 (1988).
13. S. J. Klippenstein, J. D. Faulk and R. C. Dunbar, J. Chem. Phys. 98, 243 (1993).
14. Y.-P. Ho, R. C. Dunbar and C. Lifshitz, J. Am. Chem. Soc. 117, 6504 (1995).
15. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
16. J. J. P. Stewart, MOPAC Ver. 6, QCPE Bull. 9, 10 (1989); revised as Ver. 6.01 by T. Hirano, University of Tokyo, for HITAC and UNIX machines, JCPE Lett. 1, 10 (1989).
17. J. J. P. Stewart, MOPAC Ver. 6, QCPE Bull. 9, 10 (1989); revised as Ver. 6.01 by T. Hirano, University of Tokyo, for HITAC and UNIX machines, JCPE Lett. 1, 10 (1989).
18. M. J. S. Dewar and C. de Llano, J. Am. Chem. Soc. 91, 789 (1969).
19. G. Angelini, S. Fornarini and M. Speranza, J. Am. Chem. Soc. 104, 4773 (1982).
20. J. Aihara, J. Am. Chem. Soc. 98, 2750 (1976).
21. I. Gutman, M. Milun and N. Trinajstić, J. Am. Chem. Soc. 99, 1692 (1977).
22. D. W. Cruickshank, Tetrahedron 17, 155 (1962).
23. K. D. Bartle and D. W. Jones, J. Phys. Chem. 73, 293 (1969).