학술논문
Koopmans' theorem for acidic protons.
Document Type
Academic Journal
Author
Schrader T; Friedrich Schiller University Jena, Löbdergraben 32, 07743, Jena, Germany. eva.von.domaros@uni-jena.de.; Khanifaev J; Friedrich Schiller University Jena, Löbdergraben 32, 07743, Jena, Germany. eva.von.domaros@uni-jena.de.; Perlt E; Friedrich Schiller University Jena, Löbdergraben 32, 07743, Jena, Germany. eva.von.domaros@uni-jena.de.
Source
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 9610838 Publication Model: Electronic Cited Medium: Internet ISSN: 1364-548X (Electronic) Linking ISSN: 13597345 NLM ISO Abbreviation: Chem Commun (Camb) Subsets: PubMed not MEDLINE; MEDLINE
Subject
Language
English
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.