Protons on tour - DFT-study of H+-migration in [1.1.1]- and [2.2.2]-cryptands

Puchta R, Galle M, van Eikema Hommes N (2006)


Publication Status: Published

Publication Type: Journal article

Publication year: 2006

Journal

Publisher: Verlag der Zeitschrift Fuer Naturforschung

Book Volume: 61

Pages Range: 1327-1334

Journal Issue: 11

DOI: 10.1515/znb-2006-1103

Abstract

DFT-calculations (RB3LYP/LANL2DZp) show that the migration of a proton inside [1.1.1]- and [2.2.2]-cryptand from one nitrogen atom to the other follows different paths. While the proton in [H subset of 1.1.1]-cryptand moves via an ether oxygen atom (activation energy: 19.2 kcal/mol), the proton in [H subset of 2.2.2]-cryptand moves directly from one nitrogenatom to the other (activation energy: 16.1 kcal/mol). Our calculations rule out the application of doubly protonated [2.2.2]-cryptands as anion hosts.

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How to cite

APA:

Puchta, R., Galle, M., & van Eikema Hommes, N. (2006). Protons on tour - DFT-study of H+-migration in [1.1.1]- and [2.2.2]-cryptands. Zeitschrift für Naturforschung Section B-A Journal of Chemical Sciences, 61(11), 1327-1334. https://dx.doi.org/10.1515/znb-2006-1103

MLA:

Puchta, Ralph, Michael Galle, and Nico van Eikema Hommes. "Protons on tour - DFT-study of H+-migration in [1.1.1]- and [2.2.2]-cryptands." Zeitschrift für Naturforschung Section B-A Journal of Chemical Sciences 61.11 (2006): 1327-1334.

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