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research article

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Jablonka, Kevin Maik  
•
Ongari, Daniele  
•
Moosavi, Seyed Mohamad  
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July 5, 2021
Nature Chemistry

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can fail to describe oxidation states in extended crystalline systems such as metal-organic frameworks. Here we propose the use of a machine-learning model, trained on assignments by chemists encoded in the chemical names in the Cambridge Structural Database, to automatically assign oxidation states to the metal ions in metal-organic frameworks. In our approach, only the immediate local environment around a metal centre is considered. We show that the strategy is robust to experimental uncertainties such as incorrect protonation, unbound solvents or changes in bond length. This method gives good accuracy and we show that it can be used to detect incorrect assignments in the Cambridge Structural Database, illustrating how collective knowledge can be captured by machine learning and converted into a useful tool.

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Type
research article
DOI
10.1038/s41557-021-00717-y
Web of Science ID

WOS:000669768400002

Author(s)
Jablonka, Kevin Maik  
Ongari, Daniele  
Moosavi, Seyed Mohamad  
Smit, Berend  
Date Issued

2021-07-05

Publisher

NATURE RESEARCH

Published in
Nature Chemistry
Volume

13

Start page

771

End page

777

Subjects

Chemistry, Multidisciplinary

•

Chemistry

•

visualization

•

chemistry

•

database

•

crystal

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
Available on Infoscience
July 17, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/179945
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