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Oxidation States from Wave Function Analysis

Published:2015-03-03 Issue:4 Volume:11 Page:1501-1508
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ramos-Cordoba Eloy¹,Postils Verònica¹,Salvador Pedro¹

Affiliation:

1. Institut de Química Computacional i Catàlisi (IQCC) i Department de Química, Universitat de Girona, 17071 Girona, Spain

Funder

Ministerio de Economía y Competitividad

European Commission Directorate-General for Research and Innovation

Generalitat de Catalunya

Ministerio de Ciencia e Innovación

European Regional Development Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct501088v

Reference38 articles.

1. A Piece of the Picture-Misunderstanding of Chemical Concepts

2. Oxidation states, atomic charges and orbital populations in transition metal complexes

3. LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst

4. Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations

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