Koopmans' theorem for acidic protons

Author:

Schrader Tim1ORCID,Khanifaev Jamoliddin1ORCID,Perlt Eva1ORCID

Affiliation:

1. Friedrich Schiller University Jena, Löbdergraben 32, 07743, Jena, Germany

Abstract

Brønsted acidity is investigated from a new perspective by using nuclear electronic orbital methods. The orbital energies of the proton wavefunction are related to acid strength in analogy to the Koopmans' theorem for electrons.

Funder

TURBOMOLE

Carl-Zeiss-Stiftung

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Metals and Alloys,Surfaces, Coatings and Films,General Chemistry,Ceramics and Composites,Electronic, Optical and Magnetic Materials,Catalysis

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