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Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation


Han, Ruocheng; Luber, Sandra (2020). Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation. Journal of Computational Chemistry, 41(17):1586-1597.

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

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Chemistry
Physical Sciences > Computational Mathematics
Uncontrolled Keywords:General Chemistry, Computational Mathematics
Language:English
Date:30 June 2020
Deposited On:27 Jan 2021 16:27
Last Modified:28 Jan 2021 21:01
Publisher:Wiley-Blackwell Publishing, Inc.
ISSN:0192-8651
OA Status:Closed
Publisher DOI:https://doi.org/10.1002/jcc.26201
PubMed ID:32289192
Project Information:
  • : FunderSNSF
  • : Grant IDPP00P2_170667
  • : Project TitleIn Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting

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Embargo till: 2021-04-14