3,5-二甲基-4-羟基苯基五唑合成及性质理论研究

Theoretical study on the synthesis and properties of 2,6-dimethyl-4-(2H-pentazol-2-yl)phenol

摘要:

摘 要：以3,5-二甲基-4-对羟基苯基五唑为研究对象，借助文献报道的合成路线，采用密度泛函理论的M06L/6-311g(d,p)方法，进行了反应机理分析。在3,5-二甲基-4-对羟基苯基五唑分子结构全优化的基础上，对其红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)进行了量子力学计算。根据反应机理的计算结果，讨论了各反应步骤的特点；根据红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)的计算结果，对谱图数据进行了简要分析及讨论。

Abstract:

Abstract: The molecule of 2,6-dimethyl-4-(2H-pentazol-2-yl)phenol was investigated with the density functional theory (DFT). Through the synthesis route referred in the literature, the reaction mechanism was analyzed by the density functional theory M06L at the level of 6-311g(d,p). Based on the optimized geometry of 2,6- dimethyl- 4- (2H-pentazol-2-yl) phenol, the infrared absorption spectrum (IR), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) have been obtained with the density functional theory (DFT). According to the calculation results of the reaction mechanism, the character of each step was mainly discussed. The simulated results of the infrared absorption spectrum (IR), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) were obtained, and the spectral data were concisely analyzed and discussed.