Protonen on Tour – DFT-Studie zur H+-Wanderung in [1.1.1]- und [2.2.2]-Cryptanden / Protons on Tour – DFT-study of H+-Migration in [1.1.1]- and [2.2.2]-Cryptands

Ralph Puchta; Michael Galle; Nico J. R. van Eikema Hommes

doi:10.1515/znb-2006-1103

Open Access Published by De Gruyter June 2, 2014

Protonen on Tour – DFT-Studie zur H⁺-Wanderung in [1.1.1]- und [2.2.2]-Cryptanden / Protons on Tour – DFT-study of H+-Migration in [1.1.1]- and [2.2.2]-Cryptands

Ralph Puchta , Michael Galle and Nico J. R. van Eikema Hommes

From the journal Zeitschrift für Naturforschung B

https://doi.org/10.1515/znb-2006-1103

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⊂1.1.1]-cryptand moves via an ether oxygen atom (activation energy: 19.2 kcal/mol), the proton in [H⊂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.

Keywords: Cryptands; Proton Migration; DFT

Received: 2006-7-31

Published Online: 2014-6-2

Published in Print: 2006-11-1

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Protonen on Tour – DFT-Studie zur H⁺-Wanderung in [1.1.1]- und [2.2.2]-Cryptanden / Protons on Tour – DFT-study of H+-Migration in [1.1.1]- and [2.2.2]-Cryptands

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