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Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

12 Issues per year


IMPACT FACTOR 2017: 0.757

CiteScore 2017: 0.68

SCImago Journal Rank (SJR) 2017: 0.277
Source Normalized Impact per Paper (SNIP) 2017: 0.394

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1865-7117
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Volume 61, Issue 11

Issues

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
Published Online: 2014-06-02 | DOI: 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

About the article

Received: 2006-07-31

Published Online: 2014-06-02

Published in Print: 2006-11-01


Citation Information: Zeitschrift für Naturforschung B, Volume 61, Issue 11, Pages 1327–1334, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-2006-1103.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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[1]
Svetlana Begel, Andreas Scheurer, and Ralph Puchta
Journal of Coordination Chemistry, 2015, Volume 68, Number 17-18, Page 3374
[2]
Rolf W. Saalfrank, Harald Maid, Andreas Scheurer, Frank W. Heinemann, Ralph Puchta, Walter Bauer, Daniel Stern, and Dietmar Stalke
Angewandte Chemie, 2008, Volume 120, Number 46, Page 9073
[3]
Rolf W. Saalfrank, Harald Maid, Andreas Scheurer, Frank W. Heinemann, Ralph Puchta, Walter Bauer, Daniel Stern, and Dietmar Stalke
Angewandte Chemie International Edition, 2008, Volume 47, Number 46, Page 8941
[4]
Manfred Klisch, Peter Richter, Ralph Puchta, Donat-P. Häder, and Walter Bauer
Helvetica Chimica Acta, 2007, Volume 90, Number 3, Page 488

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