| 分子轨道法计算三苯二恶嗪类分子的电子光谱 |
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| 引用本文： | 王学杰.分子轨道法计算三苯二恶嗪类分子的电子光谱[J].光谱学与光谱分析,2002,22(1):9-11. |
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| 作者姓名： | 王学杰 |
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| 作者单位： | 浙江教育学院化学系,浙江,杭州,310012 |
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| 摘 要： | 采用改进的半经验分子轨道法 (PPP SCF MO)计算了 15种三苯二恶嗪类染料分子的电子结构和电子光谱 ,计算得到的最大吸收峰波长与实验值较好的一致 ,计算得到的荧光跃迁能 ΔEfl 与荧光峰波数νfl 存在如下关系 :νfl =11 6 837ΔEfl+3 34 85 (k·cm- 1 ) ,r=0 95 47,并讨论了电子结构与光谱性能的关系。
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| 关 键 词： | 三苯二恶嗪 分子轨道法 PPP－SCF－MO 电子光谱 电子结构 染料 |
| 文章编号： | 1000-0593(2002)01-0009-03 |
Electronic Spectra of Triphenodioxazines Dyes by Modified PPP-MO Method |
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| WANG Xue-jie.Electronic Spectra of Triphenodioxazines Dyes by Modified PPP-MO Method[J].Spectroscopy and Spectral Analysis,2002,22(1):9-11. |
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| Authors: | WANG Xue-jie |
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| Institution: | Department of Chemistry, Zhejiang Education Institute, Hangzhou 310012, China. |
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| Abstract: | The triphenodioxazines dyes have good colour and luster, excellent colour fastness to light, and strong painted. They are used as the dyes and pigment extensively, and also be used as the photoelectronic transformation, laser dyes and far-infrared anti-radiation material. The colour and constitution of triphenodioxazines dyes were evaluated by means of the modified PPP-SCF-MO method with variable R, beta approximation. The calculated wavelengths of maximum absorption are in good agreement with experimental results. It was found that there exists a good correlated relationship between the wavenumber of fluorescence maximum nu fl and the calculated fluorescence emission energy delta Efl, as nu fl = 11.6837 delta Efl + 3.3485(k.cm-1), r = 0.9547. The relationship between structure of molecular and properties of electronic spectra has been discussed. |
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| Keywords: | Molecular orbit PPP-MO Electronic spectra Fluorescence Triphenodioxazines dyes |
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