Koopmans' theorem for acidic protons-Reference-Cited by-同舟云学术

Koopmans' theorem for acidic protons

Published:2023 Issue:93 Volume:59 Page:13839-13842
ISSN:1359-7345
Container-title:Chemical Communications
language:en
Short-container-title:Chem. Commun.

Author:

Schrader Tim¹^ORCID,Khanifaev Jamoliddin¹^ORCID,Perlt Eva¹^ORCID

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

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CC/D3CC04304E

Reference31 articles.

1. Hydrogen Tunneling Links Protein Dynamics to Enzyme Catalysis

2. A new conceptual framework for enzyme catalysis

3. Nuclear quantum effects enter the mainstream

4. Nuclear–electronic orbital methods: Foundations and prospects

5. Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method

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