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.
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)