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密度泛函方法研究meso-四苯基卟啉(H_2TPP)分子的拉曼光谱

DFT Study on the Raman Spectrum of meso-Tetraphenylporphyrin (H_2TPP)
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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. The Raman frequencies of meso-tetraphenylporphyrin (H2TPP) 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.
机构地区 南开大学化学系
出处 《南开大学学报(自然科学版)》 CAS CSCD 北大核心 2005年第5期56-61,共6页 Acta Scientiarum Naturalium Universitatis Nankaiensis
基金 国家自然科学基金资助项目(20303009)
关键词 密度泛函理论 meso-四苯基卟啉 拉曼光谱 DFT meso-tetraphenylporphyrin Raman spectrum
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