Influence of Varying Functionalization on the Peroxidase Activity of Nickel(II)–Pyridine Macrocycle Catalysts: Mechanistic Insights from Density Functional Theory

Influence of Varying Functionalization on the Peroxidase Activity of Nickel(II)–Pyridine Macrocycle Catalysts: Mechanistic Insights from Density Functional Theory

Nickel(II) complexes of mono-functionalized pyridine-tetraazamacrocycles (PyMACs) are a new class of catalysts that possess promising activity similar to biological peroxidases. Experimental studies with ABTS (2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid), substrate) and H<sub>2</s...

Full description

Bibliographic Details
Main Authors: Jerwin Jay E. Taping, Junie B. Billones, Voltaire G. Organo
Format: Article
Language:English
Published: MDPI AG 2020-05-01
Series:Computation
Subjects:
density functional theory
pyridine azamacrocycles
pendant arm
nickel complexes
oxidation catalysts
reaction mechanism
Online Access:https://www.mdpi.com/2079-3197/8/2/52

Internet

https://www.mdpi.com/2079-3197/8/2/52

Similar Items