Mechanistic investigations on Pinnick oxidation: a density functional theory study

Mechanistic investigations on Pinnick oxidation: a density functional theory study

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 observ...

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Bibliographic Details
Main Authors: Aqeel A. Hussein, Azzam A. M. Al-Hadedi, Alaa J. Mahrath, Gamal A. I. Moustafa, Faisal A. Almalki, Alaa Alqahtani, Sergey Shityakov, Moaed E. Algazally
Format: Article
Language:English
Published: The Royal Society 2020-02-01
Series:Royal Society Open Science
Subjects:
pinnick oxidation
density functional theory simulations
transition state
molecular dynamics
molecular orbital theory
oxidation
Online Access:https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.191568

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https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.191568

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