Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation. Issue 17 (14th April 2020)

• Record Type: Journal Article
• Authors: Han, Ruocheng; Luber, Sandra
• Is Part Of: Journal of computational chemistry. Volume 41:Issue 17(2020)
• Page Start: 1586
• Page End: 1597
• Publication Date: 2020-04-14
• Subjects: complete active space -- multiconfigurational method -- reaction pathway -- water nucleophilic attack -- water oxidation; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.26201
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract: Water nucleophilic attack is an important step in water oxidation reactions, which have been widely studied using density functional theory (DFT). Nevertheless, a single‐determinant DFT picture may be insufficient for a deeper insight into the process, in particular during the oxygen–oxygen bond formation. In this work, we use complete active space self‐consistent field calculations and describe an approach for a complete active space analysis along a reaction pathway. This is applied to the water nucleophilic attack at a Ru ‐based catalyst, which has successfully been used for efficient water oxidation and in silico design of new water oxidation catalysts recently. Abstract : The water nucleophilic attack at a Ru ‐based water oxidation catalyst is investigated in detail based on an approach for complete active space calculations along the entire reaction pathway.