【摘要】 运用密度泛函理论(DFT)计算了磷酸可待因的拉曼和红外光谱。采用B3LYP混合泛函和6-31G基函数组,同时在实验上测量了磷酸可待因的常规拉曼光谱(NRS)和红外吸收光谱(IRS),结果表明:在振动频率上理论结果与实验结果相当一致,根据理论计算的结果对磷酸可待因的振动光谱进行分析,通过理论与实验数据的比较,对磷酸可待因的所有振动谱带进行了全面地归属。更多还原

【Abstract】 The Raman and infrared spectra of codeine phosphate were calculated by using density functional theory(DFT) with B3LYP complex function and 6-31G basis function group.The normal Raman spectrum(NRS) and the infrared spectrum of codeine phosphate were also measured.A good conformity was found between the computed and experimental results.By comparing the vibrational frequencies obtained by DFT and the experiments,the characteristic vibrational modes of codeine phosphate molecule were assigned.更多还原