Kinetic, Spectroscopic, and DFT Studies of Novel Oxidation of Acetylsalicylic Acid by NaIO_4 Using Micro-amount of Os(VIII) As a Homogeneous Catalyst in Alkaline Medium

摘要

Kinetics of Os(VIII) catalyzed oxidation of acetylsalicylic acid by NaIO_4 in alkaline medium have been explored and p-benzoquinone is identified as product with structural elucidation. All quantum chemical calculations performed by density functional theory (DFT) with B3LYP/6-31G(d,p) basis atomic set for vindicating structure, reaction and mechanism. Molecular orbital energies, nonlinear optical properties, bond length, bond angles, reactivity, electrophilic and nucleophilic regions were delineated. Influence of various reactants on rate of chemical reaction were also ascertained and elucidated spectro-photometrically. Activation parameters have been assessed using Arrhenius-Eyring plots. A suitable mechanism consistent with observed kinetic results has been implicated and rate law deduced.