فهرست نشریات علمی دسترسی آزاد ایران

The study of 4-[(4-methyphenyl) amino] -4-oxobutanoic acid (MPOX) oxidation kinetics by alkaline KMnO4 at constant 0.01moldm-3 ionic strength applied density functional theory (DFT) method using a spectrophotometric method. The manganate displayed first-order behavior while each item of MPOX and media behaved with relation to the power of less than one. LC-MS method was employed to determine the reaction product while the rate constants for each step of the mechanistic pathway were calculated and the activation parameters from the slow reaction step were determined and presented in a table. A suitable reaction mechanism along with corresponding rate law has been developed for this reaction. DFT method was used to analyze the HOMO-LUMO of both the starting material and final product. Stepwise reaction processes were determined through the combination of computational results that included thermodynamic parameters, density of states analysis, electronic properties, natural bond order information and mulliken charge data. Fukui condensed functions for MPOX demonstrate the calculations regarding nucleophilic and electrophilic interaction and radical attack together with the acceptor-donor bonding properties of orbital bonds. The stability and reactivity of reactant and product are compared with various calculated electronic parameters.