Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 1. on the correlation between the chemical softness and the absolute hardness

Journal of the Chemical Society, Perkin Transactions 2

Volumn , Issue 7, 1995, Pages 1443-1448

  Hiruta, Kimihiro ^a   Tokita, Sumio ^a   Nishimoto, Kichisuke ^b  

^a SAITAMA UNIVERSITY   (Japan)

^b Osaka Prefecture University   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0343179737     PISSN: 1472779X     EISSN: None     Source Type: Journal    
DOI: 10.1039/p29950001443     Document Type: Article

References (33)

1. J. Griffiths; Colour and Constitution of Organic Molecules, Academic Press, London, 1976.
2. J. Fabian and H. Hartmann; Light Absorption of Organic Colorants, Springer-Verlag, Berlin, 1980.
3. S. Tokita, M. Matsuoka, Y. Kogo and H. Kihara; Molecular Design of Functional Dyes-PPP Molecular Orbital Method and Its Applications, Maruzen, Tokyo, 1989.
4. K. Nishimoto; Bull. Chem. Soc. Jpn., 1993, 66, 1876.
5. E. Clar; Poly cyclic Hydrocarbons, Academic Press, London, 1964.
6. J. R. Piatt; J. Chem. Phys., 1949,17,484.
7. J. N. Murrell; The Theory of the Electronic Spectra of Organic Molecules, Wiley, New York, 1963
8. J. N. Murrell and A. J. Harget; Semi-empirical Self-consistent-field Molecular Orbital Theory of Molecules, Wiley, New York, 1972.
9. K. Nishimoto and N. Mataga; Z. Phys. Chem. (Neue Folge), 1957, 12, 335.
10. K. Nishimoto and L. S. Forster; Theoret. Chim. Acta (Berl.), 1965, 3, 407.
11. T. L. Kunii, H. Kuroda, Rep. Compt. Center, Univ. Tokyo, 1968, 1,119.
12. K. Sakai, U. Nagashima, S. Fujisawa, A. Uchida, S. Ohshima, I. Oonishi; Chem. Lett., 1993, 577.
13. H. Banno, K. Nishimoto, Proceedings of Bunshikozou Touronkai, 1973, 3.
14. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc, 1983, 105, 7512.
15. K. Nishimoto and L. S. Forster, Theoret. Chim. Acta (Berl.), 1966,4, 155
16. K. Nishimoto, Theoret. Chim. Acta (Berl.), 1967, 7, 207.
17. D. Biermann and W. Schmidt; J. Am. Chem. Soc, 1980, 102, 3163, 3173.
18. E. Clar; The Aromatic Sextet, Academic Press, London, 1972.
19. R. G. Pearson; Proc. Nat. Acad. Sci. USA, 1986, 83, 8440; Chem. Brit., 1991,27,444.
20. T. Koopmans; Phisica, 1934,1, 104.
21. D. Amic and N. Trinajistic; J. Chem. Soc, Perkin Trans. 2, 1991, 891.
22. Z. Zhou and H. V. Navangul; J. Phys. Org. Chem., 1990, 3, 784.
23. H. Fujimoto and S. Satoh; J. Phys. Chem., 1994, 98, 1436.
24. Z. Zhou, R. G. Parr and J. F. Garst; Tetrahedron Lett., 1988, 29, 4843
25. Z. Zhou and R. G. Parr; J. Am. Chem. Soc, 1989, 111, 7371.
26. D. Plavsic, D. Babic, S. Nikolic and N. Trinajistic; Gazz. Chim. Ital, 1993,123, 243.
27. M. J. S. Dewar and G. J. Gleicher, J. Am. Chem. Soc, 1965,87,685, 692
28. M. J. S. Dewar, C. deLlano, J. Am. Chem. Soc, 1969,91,789.
29. B. A. Hess Jr., L. J. Schaad; J. Am. Chem. Soc, 1971, 93, 305, 2413.
30. J. Aihara; J. Am. Chem. Soc, 1977, 99, 2048.
31. D. W. J. Cruickshank and R. A. Sparks; Proc. Roy. Soc. (London), 1960, A258, 270.
32. J. Trotter; Acta Crystallogr., 1963,16, 605.
33. W. J. Hehre, L. Radom, P. V. R. Schleyer and J. A. Pople; Ab initio molecular orbital theory, Wiley, New York, 1986.