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Multidimensional Lewis Acidity: a consistent data set of chloride, hydride, methide, water and ammonia affinities for 183 p-block element Lewis Acids

The computed fluoride ion affinity (FIA) is a widely applied descriptor to gauge Lewis acidity. Like every other single-parameter Lewis acidity scale, the FIA metric suffers from the one-dimensionality, that prohibits addressing Lewis acidity by the multidimensionality it inherently requires (i. e.,...

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Bibliographic Details
Main Authors: Erdmann, Philipp (Author) , Greb, Lutz (Author)
Format: Article (Journal)
Language:English
Published: 2021
In: ChemPhysChem
Year: 2021, Volume: 22, Issue: 10, Pages: 935-943
ISSN:1439-7641
DOI:10.1002/cphc.202100150
Online Access:Verlag, kostenfrei, Volltext: https://doi.org/10.1002/cphc.202100150
Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202100150
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Author Notes:Philipp Erdmann and Lutz Greb

MARC

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520 |a The computed fluoride ion affinity (FIA) is a widely applied descriptor to gauge Lewis acidity. Like every other single-parameter Lewis acidity scale, the FIA metric suffers from the one-dimensionality, that prohibits addressing Lewis acidity by the multidimensionality it inherently requires (i. e., reference Lewis base dependency). However, a systematic screening of computed affinities other than the FIA is much less developed. Herein, we extended our CCSD(T)/CBS benchmark of different density functionals and the DLPNO-CCSD(T) method for chloride (CIA), methide (MIA), hydride (HIA), water (WA), and ammonia (AA) affinities. The best performing methods are subsequently applied to yield nearly 800 affinities for 183 p-block element compounds of group 13-16 with an estimated accuracy of <10 kJ mol−1. The study‘s output serves as a consistent library for qualitative analyses and a training set for future statistical approaches. A first holistic correlation analysis underscores the need for a multidimensional description of Lewis acidity. 
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