Multidimensional Lewis Acidity

• Verfasst von: Erdmann, Philipp [VerfasserIn]
• Verfasst von: Greb, Lutz [VerfasserIn]
• Titel: Multidimensional Lewis Acidity
• Titelzusatz: a consistent data set of chloride, hydride, methide, water and ammonia affinities for 183 p-block element Lewis Acids
• Verf.angabe: Philipp Erdmann and Lutz Greb
• Jahr: 2021
• Umfang: 9 S.
• Fussnoten: Gesehen am 17.04.2023
• Titel Quelle: Enthalten in: ChemPhysChem
• Ort Quelle: Weinheim : Wiley-VCH Verl., 2000
• Jahr Quelle: 2021
• Band/Heft Quelle: 22(2021), 10, Seite 935-943
• ISSN Quelle: 1439-7641
• DOI: doi:10.1002/cphc.202100150
• Datenträger: Online-Ressource
• Sprache: eng
• Sach-SW: affinity scales
• Sach-SW: benchmark
• Sach-SW: computational Lewis acidity
• Sach-SW: Lewis acids
• Sach-SW: p-block elements
• K10plus-PPN: 1842788701
• K10plus-PPN:
  Universitätsbibliothek
• Lokale URL UB: Zum Volltext

Abstract

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.