| 密度泛函方法研究meso-四苯基卟啉(H2TPP)分子的拉曼光谱 |
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| 引用本文： | 章应辉,阮文娟,吴扬.密度泛函方法研究meso-四苯基卟啉(H2TPP)分子的拉曼光谱[J].南开大学学报,2005,38(5):56-61. |
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| 作者姓名： | 章应辉 阮文娟 吴扬 |
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| 作者单位： | 南开大学化学系 天津300071 |
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| 基金项目： | 国家自然科学基金资助项目(20303009) |
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| 摘 要： | 利用密度泛函(DFT)方法计算了m eso-四苯基卟啉(H2TPP)的拉曼活性振动频率.将计算频率乘以因子0.971进行校正,所得结果与实验数据相比,均方根误差小于7.3 cm-1.根据理论计算,参考对卟吩的研究结果,对实验观察到的m eso-四苯基卟啉分子的拉曼振动光谱进行了指认.
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| 关 键 词： | 密度泛函理论 meso-四苯基卟啉 拉曼光谱 |
| 文章编号： | 0465-7942(2005)05-0056-06 |
| 收稿时间： | 03 8 2005 12:00AM |
| 修稿时间： | 2005年3月8日 |
DFT Study on the Raman Spectrum of meso-Tetraphenylporphyrin (H2TPP) |
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| Zhang Yinghui, Ruan Wenjuan, Wu Yang.DFT Study on the Raman Spectrum of meso-Tetraphenylporphyrin (H2TPP)[J].Acta Scientiarum Naturalium University Nankaiensis,2005,38(5):56-61. |
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| Authors: | Zhang Yinghui Ruan Wenjuan Wu Yang |
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| Institution: | Department of Chemistry, Nankai University, Tianjin 300071, China |
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| Abstract: | The Raman frequencies of mesotetraphenylporphyrin(H_2TPP) were studied by Density-Functional-Theory(DFT). All calculated frequencies were scaled with a single factor of 0.971,which gives acceptable results compared with experimental data(the RMS error is(7.3) cm~(-1)).The measured Raman spectra were discussed and the assignment of in-plane vibrational normal mode of porphyrin rings was given on the basis of theoretical calculation. |
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| Keywords: | DFT meso-tetraphenylporphyrin Raman spectrum |
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