Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: A computational survey

Runhua Kang; Kejuan Chen; Jiannian Yao; Sason Shaik; Hui Chen

doi:10.1021/ic500008c

Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: A computational survey

Runhua Kang, Kejuan Chen, Jiannian Yao^*, Sason Shaik, Hui Chen

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

Ligand effects of some representative monomeric Ru-based water oxidation catalysts on the key O-O formation step are revealed in this work. Three effects, namely, cis-effect, net charge effect, and steric hindrance effect, are identified, which can exert sizable modulation on the O-O formation barriers for the two widely accepted O-O formation mechanisms of WNA (water nucleophilic attack) and I2M (direct coupling of two high-valent metal oxo units). The study demonstrates that, through the way of ligand design, there remains a large space for improving O-O bond formation reactivity.

Original language	English
Pages (from-to)	7130-7136
Number of pages	7
Journal	Inorganic Chemistry
Volume	53
Issue number	14
DOIs	https://doi.org/10.1021/ic500008c
State	Published - 21 Jul 2014

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abstract = "Ligand effects of some representative monomeric Ru-based water oxidation catalysts on the key O-O formation step are revealed in this work. Three effects, namely, cis-effect, net charge effect, and steric hindrance effect, are identified, which can exert sizable modulation on the O-O formation barriers for the two widely accepted O-O formation mechanisms of WNA (water nucleophilic attack) and I2M (direct coupling of two high-valent metal oxo units). The study demonstrates that, through the way of ligand design, there remains a large space for improving O-O bond formation reactivity.",

author = "Runhua Kang and Kejuan Chen and Jiannian Yao and Sason Shaik and Hui Chen",

year = "2014",

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T1 - Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation

T2 - A computational survey

AU - Kang, Runhua

AU - Chen, Kejuan

AU - Yao, Jiannian

AU - Shaik, Sason

AU - Chen, Hui

PY - 2014/7/21

Y1 - 2014/7/21

N2 - Ligand effects of some representative monomeric Ru-based water oxidation catalysts on the key O-O formation step are revealed in this work. Three effects, namely, cis-effect, net charge effect, and steric hindrance effect, are identified, which can exert sizable modulation on the O-O formation barriers for the two widely accepted O-O formation mechanisms of WNA (water nucleophilic attack) and I2M (direct coupling of two high-valent metal oxo units). The study demonstrates that, through the way of ligand design, there remains a large space for improving O-O bond formation reactivity.

AB - Ligand effects of some representative monomeric Ru-based water oxidation catalysts on the key O-O formation step are revealed in this work. Three effects, namely, cis-effect, net charge effect, and steric hindrance effect, are identified, which can exert sizable modulation on the O-O formation barriers for the two widely accepted O-O formation mechanisms of WNA (water nucleophilic attack) and I2M (direct coupling of two high-valent metal oxo units). The study demonstrates that, through the way of ligand design, there remains a large space for improving O-O bond formation reactivity.

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SP - 7130

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 14

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Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: A computational survey

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