Molecular quantum mechanics of rapid oxidation of acetaminophen BY sodium periodate at alkaline pH

The present manuscript deals with the study of optoelectronic properties and structure analysis of low molecular weight conjugated moieties, acetaminophen, and quinone oxime as its oxidation product. The proposed study is executed with DFT method adopting 6-31G (d, p) set at B3LYP (Becke's three parameters and Lee- Yang-Parr functional) level. The present contemplation includes a variety of parameters related to structure, thermodynamics, electrophilicity (omega), potential (mu), hardness (eta), max amount of electronic charge transfer (Delta N-max), the electrostatic potential for proposed compounds. The stability of the molecule is ascertained through NBO (Natural bond orbital) investigation. The non-linear optical attributes had also been deduced for proposed compounds. The structure-activity liaison has been taken by the process of molecular electrostatic potential surfaces. The relocation of charges within the molecule has been evinced by the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy. These reckon also assist in an explication of complex throughout proposed experimental conditions and facilitate to define appropriateness of substance for a particular purpose. Copyright (c) 2021 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the 2nd International Conference on Functional Material, Manufacturing and Performances