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采用密度泛函B3LYP方法在6-31G~*水平上对降血酯药物非诺贝特的构象和振动光谱进行了研究,得到了非诺贝特分子的平衡结构参数,并同文献中报道的非诺贝特晶体结构进行了比较.计算了目标分子在平衡构型下的振动基频和强度.计算结果表明,能量最低的构象其构型参数与实验值吻合最好,键长和键角分别只相差0.0123 (?)和1.52°,计算得到的红外图谱与实验结果相吻合.根据DFT计算的振动模式和IR光谱强度值对目标分子的实验振动基频进行了合理的指认和解释.
The conformational and vibrational spectra of fenofibrate were studied by density functional B3LYP method at 6-31G ~ * level. The equilibrium structural parameters of fenofibrate were obtained and compared with those reported in the literature The crystal structure of fenofibrate was compared and the fundamental frequency and intensity of vibration of the target molecule in the equilibrium configuration were calculated. The calculated results show that the conformational parameters of the lowest energy conformation agree well with the experimental values, Respectively, only differ by 0.0123 (?) And 1.52 °, the calculated infrared spectra agree well with the experimental results.According to the vibrational mode and the intensity of IR spectrum calculated by DFT, the experimental vibration fundamental frequency of the target molecule is reasonably identified and explained.