Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons. Part 4[1] evaluation of the spectrochemical softness using the Dewar-type resonance energy

Dyes and Pigments

Volumn 36, Issue 2, 1998, Pages 111-120

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

^a SAITAMA UNIVERSITY   (Japan)

^b INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

Author keywords

Dewar type Resonance Energy; New ; p Band; Polycyclic Aromatic Hydrocarbons; PPP MO Calculations

Indexed keywords

BAND STRUCTURE; ELECTRON ENERGY LEVELS; ELECTRON RESONANCE; HYDROCARBONS; MOLECULAR ORIENTATION; SPECTROSCOPY;

DEWAR TYPE RESONANCE ENERGY; EXCITATION ENERGY; MOLECULAR ORBITAL CALCULATIONS; POLYCYCLIC AROMATIC HYDROCARBONS; SPECTROCHEMICAL SOFTNESS;

AROMATIC POLYMERS;

EID: 0031988447     PISSN: 01437208     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0143-7208(97)00008-9     Document Type: Article

References (21)

1. Hiruta, K., Tokita, S. and Nishimoto, K., Part 3 of this work, Dyes and Pigments. 1997, 34, 273-286.
2. Nishimoto, K., Bulletin of the Chemical Society of Japan. 1993, 66, 1876.
3. Hiruta, K., Tokita, S. and Nishimoto, K., Dyes and Pigments. 1996, 31, 309.
4. Hiruta, K., Tokita, S. and Nishimoto, K., Journal of the Chemical Society, Perkin Trans. 1995, 2, 1443.
5. Parr, R. G. and Pearson, R. G., Journal of American Chemical Society, 1983, 105, 7512
6. Plavšić, D., Babić, D., Nikolić S., Trinajstić and N., Gazz. Chim. Ital. 1993, 123, 243.
7. Dewar, M. J. S. and Gleicher, G. J., Journal of American Chemical Society, 1965, 87, 685, 692.
8. Tokita, S., Matsuoka, M., Kogo, Y. and Kihara, H., Molecular design of functional dyes - PPP molecular orbital method and its applications. Maruzen, Tokyo, 1989.
9. Noguchi, F., Tokita, S., Kihara, H. and Nishimoto, K., 3rd International symposium of functional dyes, Poster 37, Santa Cruz, California, 1995.
10. Nishimoto, K. and Forster, L. S., Theoretetica Chimica Acta (Berlin), 1965, 3, 407.
11. Nishimoto, K. and Forster, L. S., Theoretetica Chimica Acta (Berlin), 1966, 4, 155; and Nishimoto, K., Theoretetica Chimica Acta (Berlin), 1967, 7, 207.
12. Nishimoto, K. and Forster, L. S., Theoretetica Chimica Acta (Berlin), 1966, 4, 155; and Nishimoto, K., Theoretetica Chimica Acta (Berlin), 1967, 7, 207.
13. Nishimoto, K. and Mataga, N., Zeitschrift für Physikalische Chemie Neue Folge, 1957, 12, 335.
14. Biermann, D. and Schmidt, W., American Chemical Society, 1980, 102, 3163, 3173; and Clar, E. and Schmidt, W., Tetrahedron, 1977, 33, 2093; 1979, 35, 1027.
15. Biermann, D. and Schmidt, W., American Chemical Society, 1980, 102, 3163, 3173; and Clar, E. and Schmidt, W., Tetrahedron, 1977, 33, 2093; 1979, 35, 1027.
16. Biermann, D. and Schmidt, W., American Chemical Society, 1980, 102, 3163, 3173; and Clar, E. and Schmidt, W., Tetrahedron, 1977, 33, 2093; 1979, 35, 1027.
17. Hess Jr, B. A. and Schaad, L. J., Journal of American Chemical Society, 1971, 93, 305, 2413.
18. Aihara, J., Journal of American Chemical Society, 1977, 99, 2048.
19. Swinborne-Sheldrake, R., Herndon, W. C. and Gutman, I., Tetrahedron Lett., 1975, 775.
20. Minkin, V. I., Glukhovtsev, M. N. and Simkin, B. Ya., Aromaticity and antiaromaticity - Electronic and structural aspect. Wiley, New York, 1994.
21. Herndon, W . C., Tetrahedron, 1973, 29, 3.