Issue 93, 2023

Koopmans' theorem for acidic protons

Abstract

The famous Brønsted acidity, which is relevant in many areas of experimental and synthetic chemistry, but also in biochemistry and other areas, is investigated from a new perspective. Nuclear electronic orbital methods, which explicitly account for the quantum character of selected protons, are applied. The resulting orbital energies of the proton wavefunction are interpreted and related to enthalpies of deprotonation and acid strength in analogy to the Koopmans' theorem for electrons. For a set of organic acids, we observe a correlation which indicates the validity of such a NEO-Koopmans' approach and opens up new opportunities for the computational investigation of more complex acidic systems.

Graphical abstract: Koopmans' theorem for acidic protons

Supplementary files

Article information

Article type
Communication
Submitted
31 авг. 2023
Accepted
30 окт. 2023
First published
31 окт. 2023

Chem. Commun., 2023,59, 13839-13842

Koopmans' theorem for acidic protons

T. Schrader, J. Khanifaev and E. Perlt, Chem. Commun., 2023, 59, 13839 DOI: 10.1039/D3CC04304E

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