【摘要】 采用基于密度泛函理论(DFT)的方法,在GaussView 5.0.9软件中的B3LYP/6-31+G水平下进行优化克百威的结构,使克百威的结构达到最稳定且能量最小化的状态,并作为其衍生物的母体。采用密度泛函理论的方法,在B3LYP/6-31+G水平下进行优化19种克百威衍生物的结构,并通过计算得到相关性最高NBO-N14原子电荷值与pK_a值的线性方程(y=3.771+0.989x),可以选用此条线性方程来预测克百威衍生物的pK_a。模拟了克百威及其19种克百威衍生物的C原子和H原子的核磁共振光谱图、前线分子轨道、红外和拉曼光谱、荧光和磷光等分子光谱,并对其特征峰进行一一指认和归属,这为制药专业拓展实验识别克百威衍生物的光谱以及构效关系提供了基础数据。更多还原

【Abstract】 The density functional theory was used to optimize the structure of carbofuran derivatives at B3 LYP/6-31+G level. The linear equation(y=3.771+0.989 x) with the highest correlation between the NBO-N14 charge value and the p Ka value was obtained by calculation. Therefore, this linear equation was used to predict the p Ka of other carbofuran derivatives. This method is of great significance for studying the structure and physicochemical properties of carbofuran, and developing carbofuran’s medicine. The density functional theory was also used to predict the nuclear magnetic spectra of C and H atoms of carbofuran and 19 kinds of carbofuran derivatives, and its characteristic peaks were identified and assigned one by one. This paper can provide powerful reference for the study of the spectral prediction and structure activity relationship of other carbofuran derivatives.更多还原