| Project/Area Number |
11450325
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
工業物理化学
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| Research Institution | Saitama University |
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Principal Investigator |
TOKITA Sumio Saitama Univ., Fac. Eng., Professor, 工学部, 教授 (20008866)
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| Co-Investigator(Kenkyū-buntansha) |
NAKAHARA Hiroo Saitama Univ., Fac. Sci., Professor, 理学部, 教授 (10008849)
IWAMOTO Issei Saitama Univ., Fac. Eng., Professor, 工学部, 教授 (90008871)
KATSUBE Teruaki Saitama Univ., Fac. Eng., Professor, 工学部, 教授 (70008879)
TACHIKAWA Tatsuya Saitama Univ., Fac. Eng., Assistant, 工学部, 助手 (20251142)
NOGUCHI Fumio Saitama Univ., Fac. Eng., Associate Professor, 工学部, 助教授 (40008842)
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| Project Period (FY) |
1999 – 2002
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| Keywords | molecular orbital / Pariser-Pair-Pople / INDO / S / polycyclic aromatics / cyanines / electronic absorption spectrum / anthraquinones / functional dyes |
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| Research Abstract |
In order to improve the prediction accuracy of the electronic spectra of organic functional dyes, semi-empirical molecular orbital (MO) calculations are performed using a novel two-center electron repulsion integral, new - γ.
Pariser-Parr-Pople (PPP) and INDO/S (intermediate neglect of differential overlap, spectrum version) MO calculation programs using new - γ were developed. These calculation methods were applied to a series of chromophores such as polycyclic aromatic hydrocarbons, cyanines, anthraquinones, diaryl methanes, fluoranes, phenoxazines, phenolhiazines and phenazines. The calculated wavelength of the absorption maximum of each compound using proper parametrization of new - γ reproduced the observed value belter than the one by the earlier method using Nishimoto-Mataga-γ.
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