scholarly journals Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

2017 ◽  
Vol 122 (2) ◽  
pp. 639-645 ◽  
Author(s):  
Julius J. Oppenheim ◽  
Saber Naserifar ◽  
William A. Goddard
Keyword(s):  
Oxidation States ◽  
Charge Equilibration ◽  
Equilibration Model

scholarly journals Polarizable Charge Equilibration Model for Transition-Metal Elements

2018 ◽  
Vol 122 (48) ◽  
pp. 9350-9358 ◽  
Author(s):  
Soonho Kwon ◽  
Saber Naserifar ◽  
Hyuck Mo Lee ◽  
William A. Goddard
Keyword(s):  
Transition Metal ◽  
Metal Elements ◽  
Charge Equilibration ◽  
Equilibration Model ◽  
Transition Metal Elements

scholarly journals Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

2017 ◽  
Vol 146 (12) ◽  
pp. 124117 ◽  
Author(s):  
Saber Naserifar ◽  
Daniel J. Brooks ◽  
William A. Goddard ◽  
Vaclav Cvicek
Keyword(s):  
Electrostatic Interactions ◽  
Charge Equilibration ◽  
Equilibration Model

MicroEXAFS study into the oxidation states of copper coloured Hispano-Moresque lustre decorations

2003 ◽  
Vol 104 ◽  
pp. 519-522 ◽  
Author(s):  
A. D. Smith ◽  
T. Pradell ◽  
J. Molera ◽  
M. Vendrell ◽  
M. A. Marcus ◽  
...  
Keyword(s):  
Oxidation States

Acceptorless amine dehydrogenation and transamination using Pd-doped layered double hydroxides

2018 ◽  
Author(s):  
Diana Ainembabazi ◽  
Nan An ◽  
Jinesh Manayil ◽  
Kare Wilson ◽  
Adam Lee ◽  
...  
Keyword(s):  
Layered Double Hydroxides ◽  
Oxidation States ◽  
Secondary Amines ◽  
Primary Amines ◽  
Acid Dissolution ◽  
Oxidative Amination ◽  
Strong Function ◽  
Excellent Activity ◽  
High Yields ◽  
Double Hydroxides

<div> <p>The synthesis, characterization, and activity of Pd-doped layered double hydroxides (Pd-LDHs) for for acceptorless amine dehydrogenation is reported. These multifunctional catalysts comprise Brønsted basic and Lewis acidic surface sites that stabilize Pd species in 0, 2+, and 4+ oxidation states. Pd speciation and corresponding cataytic performance is a strong function of metal loading. Excellent activity is observed for the oxidative transamination of primary amines and acceptorless dehydrogenation of secondary amines to secondary imines using a low Pd loading (0.5 mol%), without the need for oxidants. N-heterocycles, such as indoline, 1,2,3,4-tetrahydroquinoline, and piperidine, are dehydrogenated to the corresponding aromatics with high yields. The relative yields of secondary imines are proportional to the calculated free energy of reaction, while yields for oxidative amination correlate with the electrophilicity of primary imine intermediates. Reversible amine dehydrogenation and imine hydrogenation determine the relative imine:amine selectivity. Poisoning tests evidence that Pd-LDHs operate heterogeneously, with negligible metal leaching; catalysts can be regenerated by acid dissolution and re-precipitation.</p> </div> <br>

Catalytic Fluorination of Boron Compounds at a Bismuth Redox Platform

2019 ◽  
Author(s):  
Oriol Planas ◽  
Feng Wang ◽  
Markus Leutzsch ◽  
Josep Cornella
Keyword(s):  
Transition Metal ◽  
Main Group ◽  
Group Element ◽  
Oxidation States ◽  
Boron Compounds ◽  
Main Text ◽  
Main Group Element ◽  
Rational Ligand Design ◽  
Supplementary Material

The ability of bismuth to maneuver between different oxidation states in a catalytic redox cycle, mimicking the canonical organometallic steps associated to a transition metal, is an elusive and unprecedented approach in the field of homogeneous catalysis. Herein we present a catalytic protocol based on bismuth, a benign and sustainable main-group element, capable of performing every organometallic step in the context of oxidative fluorination of boron compounds; a territory reserved to transition metals. A rational ligand design featuring hypervalent coordination together with a mechanistic understanding of the fundamental steps, permitted a catalytic fluorination protocol based on a Bi(III)/Bi(V) redox couple, which represents a unique example where a main-group element is capable of outperforming its transition metal counterparts.<br>A main text and supplementary material have been attached as pdf files containing all the methodology, techniques and characterization of the compounds reported.<br>

THE OXIDATION STATES OF IRON AND VOLATILE COMPOSITIONS OF EXPEDITION 352 GLASSES

2019 ◽  
Author(s):  
M. Brounce ◽  
◽  
Mark K. Reagan ◽  
Daniel A. Coulthard ◽  
Katherine A. Kelley ◽  
...  
Keyword(s):  
Oxidation States
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