Density Functional Theory Approach on the Mechanism of Uncatalysed Oxidation of 4-[(4-Methylphenyl) amino]-4-oxobutanoic Acid by Alkaline Potassium Permanganate
نویسندگان
1 Department of Chemistry, PES Institute of Technology and Management, Sagar Road,Guddada Arakere, Kotegangoor, Shivamogga- 577204, Karnataka, India.
2 Department of Chemistry, New Horizon College of Engineering, Outer Ring Road, Bangalore-560103, Karnataka, India.
3 Department of Chemistry, New Horizon College of Engineering, Outer Ring Road, Bangalore-560103, Karnataka, India.
4 New Horizon college of engineering
5 Department of Chemistry and Research in Chemistry, Visvesvaraya Technological University, SEA college of engineering & technology, Bangalore- 560049, Karnataka, India.
6 Department of Chemistry, M.S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University, Belgaum), Bengaluru, Karnataka 560054, India
doi
10.22036/pcr.2025.510123.2665چکیده
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.
