Theoretical Research Of Synthesis Of Carboxylic Acid Oxime Ester

Using GaussianO3 package, at the B3LYP/6-311+G (d,p) and BB1k/6-311+G (d,p) level, Optimize TBTU promote the synthesis of benzoic acid diphenyl ketone oxime esters acetone oxime esters, benzoic acid, benzoic acid in the two kinds of reaction mechanism of cyclohexanone oxime reactants, intermediates and product structure, each step is calculated by using the response of energy change. Because the two isomers TBTU energy difference is very small, two kinds of reaction mechanism of thermodynamics data is slightly different, judging from the thermodynamics is not out of the reaction mechanism of a few is the main channel; The results of thermodynamic calculation B3LYP method is better than that of BBlk method. At the B3LYP/6-311+G (d,p) level, calculate target product benzoic acid diphenyl ketone oxime esters, benzoic acid acetone oxime esters, the molecular structure of the benzoic acid cyclohexanone oxime, charge population, dipole, HOMO and LUMO, infrared spectrum, etc.Using GaussianO3 package, at the B3LYP/6-311+G (d,p) and BB1 k/6-311+G (d,p) level, Optimization of salicylaldoxime TBTU promote the synthesis of benzoic acid esters, benzoic acid, salicylic aldehyde oxime esters, benzoic acid of chlorobenzene formaldehyde oxime esters of two kinds of reactants, intermediates in the reaction mechanism, product structure, each step is calculated by using the response of energy change. Judging from the thermodynamics is not out of the reaction mechanism of a few is the main channel. At the B3LYP/6-311+G (d,p) level, Calculate target product benzoic acid salicylaldoxime salicylaldoxime ester and benzoic acid ester and benzoic acid in chlorobenzene formaldehyde oxime esters, charge population, the molecular structure of the dipole, HOMO and LUMO, infrared spectrum, etc.