PPP molecular orbital calculations of polyenyl cations and their analogs using new-γ and pseudo atom modeling

Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals

Volumn 345, Issue , 2000, Pages 63-68

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

^a SAITAMA UNIVERSITY   (Japan)

^b INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; BAND STRUCTURE; COLOR; MOLECULAR STRUCTURE; NUMERICAL METHODS;

FIRST ABSORPTION BANDS; HYPERCONJUGATION; PARISER-PARR-POPLE MOLECULAR ORBITAL; POLYENYL CATION;

ORGANIC COMPOUNDS;

EID: 17444454473     PISSN: 1058725X     EISSN: None     Source Type: Journal    
DOI: 10.1080/10587250008023896     Document Type: Article

References (15)

1. K. Klessinger, J. Michel, Excited States and Photochemistry of Organic Molecules, p. 53, VCH Publishers, New York (1995).
2. K. Nishimoto, Bull. Chem. Soc. Jpn., 66, 1876 (1993).
3. T. Tachikawa, S. Tokita, K. Hiruta, Y. Kogo, K. Nishimoto, Shikizai Kyokai-shi, 71, 481 (1998).
4. K. Hiruta, S. Tokita, K. Nishimoto, J. Chem. Soc., Perkin Trans. 2, 1995, 1443.
5. K. Hiruta, S. Tokita, K. Nishimoto, Dyes and Pigments, in press.
6. R. S. Mulliken, J. Chem. Phys., 7, 339 (1939).
7. N. Müller, L. W. Pickett, R. S. Mulliken, J. Phys. Chem., 21, 1440 (1953); and N. Muller, L. W. Pickett, R. S. Mulliken, J. Am. Chem. Soc., 76, 4770 (1954).
8. N. Müller, L. W. Pickett, R. S. Mulliken, J. Phys. Chem., 21, 1440 (1953); and N. Muller, L. W. Pickett, R. S. Mulliken, J. Am. Chem. Soc., 76, 4770 (1954).
9. T. Morita, Bull. Chem. Soc. Jpn., 33, 1486 (1960).
10. S. Tokita, M. Matsuoka, Y. Kogo, H. Kihara, Molecular Design of Functional Dyes -PPP Molecular Orbital Method and Its Applications (in Japanese), Maruzen, Tokyo, 1989.
11. K. Nishimoto, L. S. Forster, Theoret. Chim. Acta (Berlin), 3, 407 (1965).
12. K. Nishimoto, N. Mataga, Z. Physi. Chem. Neue Folge, 12, 335 (1957).
13. M. Sondheimer, D. A. Ben-Efraim, R. Wolovsky, J. Am. Chem. Soc., 83, 1675 (1961).
14. S. F. Mason, Quarterly Reviews (London), 15, 287 (1961).
15. T. S. Sorensen, J. Am.Chem. Soc., 87, 5075 (1965).