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.
