DFT Mechanistic Investigation into BF3-Catalyzed Alcohol Oxidation by a Hypervalent Iodine(III) Compound

ACS Catalysis ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 6510-6521 ◽  
Author(s):  
Kaveh Farshadfar ◽  
Antony Chipman ◽  
Brian F. Yates ◽  
Alireza Ariafard
Keyword(s):  
Alcohol Oxidation ◽  
Hypervalent Iodine ◽  
Mechanistic Investigation

scholarly journals Mechanistic investigation into phenol oxidation by IBX elucidated by DFT calculations

2020 ◽  
Vol 18 (6) ◽  
pp. 1117-1129 ◽  
Author(s):  
Amritpal Kaur ◽  
Alireza Ariafard
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Phenol Oxidation ◽  
Hypervalent Iodine ◽  
Functional Theory ◽  
Mechanistic Investigation ◽  
Oxidation Of Phenols ◽  
Double Oxidation

Density functional theory (DFT) at the SMD/M06-2X/def2-TZVP//SMD/M06-2X/LANL2DZ(d),6-31G(d) level was used to explore the regioselective double oxidation of phenols by a hypervalent iodine(v) reagent (IBX) to give o-quinones.

scholarly journals Hypervalent iodine/TEMPO-mediated oxidation in flow systems: a fast and efficient protocol for alcohol oxidation

2013 ◽  
Vol 9 ◽  
pp. 1437-1442 ◽  
Author(s):  
Nida Ambreen ◽  
Ravi Kumar ◽  
Thomas Wirth
Keyword(s):  
Carbonyl Compounds ◽  
Reaction Times ◽  
Alcohol Oxidation ◽  
Hypervalent Iodine ◽  
Allylic Alcohols ◽  
Flow Systems ◽  
Microreactor Technology ◽  
Mediated Oxidation

Hypervalent iodine(III)/TEMPO-mediated oxidation of various aliphatic, aromatic and allylic alcohols to their corresponding carbonyl compounds was successfully achieved by using microreactor technology. This method can be used as an alternative for the oxidation of various alcohols achieving excellent yields and selectivities in significantly shortened reaction times.

scholarly journals Computationally Assisted Mechanistic Investigation into Hypervalent Iodine Catalysis: Cyclization of N-Allylbenzamide

2019 ◽  
Vol 84 (23) ◽  
pp. 15605-15613 ◽  
Author(s):  
Smaher E. Butt ◽  
Mirdyul Das ◽  
Jean-Marc Sotiropoulos ◽  
Wesley J. Moran
Keyword(s):  
Hypervalent Iodine ◽  
Mechanistic Investigation

Iodine(iii) promoted ring-rearrangement reaction of 1-arylamino-2-oxocyclopentane-1-carbonitriles to synthesize N-aryl-δ-valerolactams

2020 ◽  
Vol 18 (4) ◽  
pp. 745-749 ◽  
Author(s):  
Dhananjay Bhattacherjee ◽  
Shaifali ◽  
Ajay Kumar ◽  
Ajay Sharma ◽  
Rituraj Purohit ◽  
...  
Keyword(s):  
Heterocyclic Ring ◽  
Environmentally Benign ◽  
Hypervalent Iodine ◽  
Ring Transformation ◽  
Mechanistic Investigation ◽  
Rearrangement Reaction

Environmentally benign hypervalent iodine(iii) has been utilised selectively for carbocyclic to heterocyclic ring transformation under various electronic conditions with detailed structural and mechanistic investigation.

Evolution of Metastable Structures in Bimetallic Catalysts from Microscopy and Machine-Learning Molecular Dynamics

2020 ◽  
Author(s):  
Jin Soo Lim ◽  
Jonathan Vandermause ◽  
Matthijs A. van Spronsen ◽  
Albert Musaelian ◽  
Christopher R. O’Connor ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Large Scale ◽  
Materials Science ◽  
Complete Characterization ◽  
Layer By Layer ◽  
Surface Restructuring ◽  
Metastable Structures ◽  
Mechanistic Investigation ◽  
Underlying Mechanisms

Restructuring of interface plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, in particular, often adopt very different composition and morphology at surfaces compared to the bulk. For the first time, we reveal a detailed atomistic picture of the long-timescale restructuring of Pd deposited on Ag, using microscopy, spectroscopy, and novel simulation methods. Encapsulation of Pd by Ag always precedes layer-by-layer dissolution of Pd, resulting in significant Ag migration out of the surface and extensive vacancy pits. These metastable structures are of vital catalytic importance, as Ag-encapsulated Pd remains much more accessible to reactants than bulk-dissolved Pd. The underlying mechanisms are uncovered by performing fast and large-scale machine-learning molecular dynamics, followed by our newly developed method for complete characterization of atomic surface restructuring events. Our approach is broadly applicable to other multimetallic systems of interest and enables the previously impractical mechanistic investigation of restructuring dynamics.

Oxidase Catalysis via an Aerobically Generated Dess-Martin Periodinane Analogue

2018 ◽  
Author(s):  
Asim Maity ◽  
Sung-Min Hyun ◽  
Alan Wortman ◽  
David Powers
Keyword(s):  
Chemical Synthesis ◽  
Aerobic Oxidation ◽  
Substrate Oxidation ◽  
Oxidation Catalysis ◽  
Hypervalent Iodine ◽  
Oxidation Reactions ◽  
Broad Array ◽  
Oxidation Chemistry ◽  
Reactive Oxidants

<p>Hypervalent iodine(V) reagents, such as Dess-Martin periodinane (DMP) and 2-iodoxybenzoic acid (IBX), are broadly useful oxidants in chemical synthesis. Development of strategies to access these reagents from O2 would immediately enable use of O2 as a terminal oxidant in a broad array of substrate oxidation reactions. Recently we disclosed the aerobic synthesis of I(III) reagents by intercepting reactive oxidants generated during aldehyde autoxidation. Here, we couple aerobic oxidation of iodobenzenes with disproportionation of the initially generated I(III) compounds to generate I(V) reagents. The aerobically generated I(V) reagents exhibit substrate oxidation chemistry analogous to that of DMP. Further, the developed aerobic generation of I(V) has enabled the first application of I(V) intermediates in aerobic oxidation catalysis.</p>

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