Based on Gaussian 16 software,the structures of reactants and products in diazotization and coupling reactions of p-aminobenzene sulfonic acid are studied using the B3LYP and B2PLYP methods in density functional theory.By calculation and simulation,the geometry and electron distribution of the reactants and products are optimized.The results show that the enthalpy change of the diazotization reaction is-117 kJ/mol,and the Gibbs free energy change is-160 kJ/mol.The enthalpy change of the coupling reaction is-484 kJ/mol,and the Gibbs free energy change is-460 kJ/mol,indicating that both diazotization and coupling reactions are exothermic and irreversible.The thermodynamic calculations of diazotization and coupling reactions of p-aminobenzene sulfonic acid provide a theoretical basis for controlling reaction process conditions and thermodynamic research.
density functional theorycomputer simulationp-aminobenzene sulfonic aciddiazotization reactioncoupling reactionthermodynamic analysis
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维普
