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

Journal article


Publication Details

Author(s): Puchta R, Galle M, van Eikema Hommes N
Journal: Zeitschrift für Naturforschung Section B-A Journal of Chemical Sciences
Publisher: Verlag der Zeitschrift Fuer Naturforschung
Publication year: 2006
Volume: 61
Journal issue: 11
Pages range: 1327-1334
ISSN: 0932-0776


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.



FAU Authors / FAU Editors

Puchta, Ralph PD Dr.
Naturwissenschaftliche Fakultät
van Eikema Hommes, Nico Dr.
Computer-Chemie-Centrum


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.

BibTeX: 

Last updated on 2018-29-06 at 09:23