Theoretical Research Of Synthesis Reaction Of Carboxylic Acid Pyrazole, Imidazole And Indole

In this paper, using GaussianO3 package, at the B3LYP/6-311+G (d,p) and BBlk/6-311+G (d,p) level, Optimize the structure of the reactants, intermediates and product in the two kinds of reaction mechanism which is TBTU promote the synthesis of benzoyl pyrazole, formex pyrazole, acetyl pyrazole, the response of energy change at each step is also calculated. Due to the two isomers TBTU energy difference is very small, two kinds of reaction mechanism of thermodynamics data is slightly different, therefore from the thermodynamics is difficult to find which reaction mechanism is the main channel. In addition, the results of thermodynamic calculation B3LYP method is better than that of BBlk method. Then, at the B3LYP/6-311+G (d,p) level, calculate the molecular structure, charge population dipole moment, HOMO and LUMO and infrared spectrum, etc.of the product (benzoyl pyrazole, formex pyrazole, acetyl pyrazole).Besides, using GaussianO3 package, at the B3LYP/6-311+G (d,p) and BB1k/6-311+G (d,p) level, Optimize the structure of the reactants, intermediates and product in the two kinds of reaction mechanism which is TBTU promote the synthesis of benzoyl pyrazole, formex pyrazole, acetyl pyrazole, the response of energy change in each step is also calculated. From the thermodynamics is difficult to find which reaction mechanism is the main channel. Additionally, Calculate the molecular structure, charge population dipole moment, HOMO and LUMO and infrared spectrum, etc.of the product (benzoyl pyrazole, formex pyrazole, acetyl pyrazole) at the B3LYP/6-311+G (d,p) level.