[CoII(BPyPy2COH)(OH2)2]2+: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates

[CoII(BPyPy2COH)(OH2)2]2+: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates

Proton reduction by [CoII(BPyPy2COH)(OH2)2]2+ (BPyPy2COH = [2,2'-bipyridin]-6-yl-di[pyridin-2-yl]methanol) proceeds through two distinct, pH-dependent pathways involving proton-coupled electron transfer (PCET), reduction and protonation steps. In this account we give an overview of th...

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Bibliographic Details
Main Authors: Roger Alberto, Marcella Iannuzzi, Yeliz Gurdal, Benjamin Probst
Format: Article
Language:deu
Published: Swiss Chemical Society 2019-11-01
Series:CHIMIA
Subjects:
Ab initio molecular dynamics
Cobalt polypyridyl
Density functional theory
Pourbaix diagram
Proton coupled electron transfer
Online Access:https://www.chimia.ch/chimia/article/view/1334

Internet

https://www.chimia.ch/chimia/article/view/1334

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