四川大学学报（自然科学版）2017，Vol.54Issue(5)：1055-1061,7.DOI:10.3969/j.issn.0490-6756.2017.05.028
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-(2 H-pentazol-2-yl) phenol
摘要
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.关键词
3,5-二甲基-4-羟基苯基五唑/密度泛函(DFT)/反应机理/红外光谱(IR)/核磁共振谱(NMR)/紫外-可见吸收光谱(UV-Vis)Key words
2,6-dimethyl-4-(2H-pentazol-2-yl)phenol/Density functional theory (DFT)/Reaction mechanism/Infrared absorption spectrum (IR)/Nuclear magnetic resonance (NMR)/Ultraviolet-visible absorption spectroscopy (UV-Vis)分类
化学化工引用本文复制引用
沈美琦,何伟平,王德堂..3,5-二甲基-4-羟基苯基五唑合成及性质理论研究[J].四川大学学报（自然科学版）,2017,54(5):1055-1061,7.基金项目
徐州工业职业技术学院科技基金(XGY201607) （XGY201607）
