Ontology highlight
ABSTRACT:
SUBMITTER: Hussein AA
PROVIDER: S-EPMC7062072 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
Hussein Aqeel A AA Al-Hadedi Azzam A M AAM Mahrath Alaa J AJ Moustafa Gamal A I GAI Almalki Faisal A FA Alqahtani Alaa A Shityakov Sergey S Algazally Moaed E ME
Royal Society open science 20200205 2
A computational study on Pinnick oxidation of aldehydes into carboxylic acids using density functional theory (DFT) calculations has been evaluated with the (SMD)-M06-2X/aug-pVDZ level of theory, leading to an important understanding of the reaction mechanism that agrees with the experimental observations and explaining the substantial role of acid in driving the reaction. The DFT results elucidated that the first reaction step (FRS) proceeds in a manner where chlorous acid reacts with the aldeh ...[more]