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

CHIMIA

Benjamin Probst¹  Yeliz Gurdal²  Roger Alberto³  Marcella Iannuzzi³ 

[1] , Email: [e-mail];Department of Bioengineering, Adana Alparslan Turkes Science and Technology University, Catalan Caddesi 201, Saricam, Adana, Turkey;Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich;

关键词: Ab initio molecular dynamics;    Cobalt polypyridyl;    Density functional theory;    Pourbaix diagram;    Proton coupled electron transfer;   

DOI  :  10.2533/chimia.2019.906

来源: DOAJ

【 授权许可】

Unknown