| 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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| Project Status |
Completed (Fiscal Year 2002)
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| Budget Amount *help |
¥13,900,000 (Direct Cost: ¥13,900,000)
Fiscal Year 2002: ¥2,800,000 (Direct Cost: ¥2,800,000)
Fiscal Year 2001: ¥3,800,000 (Direct Cost: ¥3,800,000)
Fiscal Year 2000: ¥3,300,000 (Direct Cost: ¥3,300,000)
Fiscal Year 1999: ¥4,000,000 (Direct Cost: ¥4,000,000)
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| Keywords | molecular orbital / Pariser-Pair-Pople / INDO / S / polycyclic aromatics / cyanines / electronic absorption spectrum / anthraquinones / functional dyes / PPP分子軌道法 / New-γ / インドアニリン / フェノキサジン / カタ縮合多環芳香族 / Parametrization / ZINDO分子軌道法 / 電子スペクトル / Absolute hardness / 置換基効果 / Cyanine / Anthraquinone / new-γ / spectroactive portion / region κ / cyanine / 非交互炭化水素 / diaryl polyene / fluoranthene / acenaphthylene / region k |
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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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