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Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

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Volume 65, Issue 3

Issues

Sind Metalloprotonencryptanden möglich? – DFT-Studie zur Protonenaffinität von [2.2.2]-analogen Metallocryptanden / Can Metallocryptands act as Proton Cages? – DFT Study of Proton Affinity in [2.2.2]-analogousMetallocryptands Sind Metalloprotonencryptanden m¨oglich? – DFT-Studie zur Protonenaffinit¨at von [2.2.2]-analogen Metallocryptanden

Ralph Puchta
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  • Anorganische Chemie, Department Chemie und Pharmazie, Universität Erlangen-Nürnberg, Egerlandstraße 1, 91058 Erlangen, Germany
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/ Andreas Scheurer
  • Anorganische Chemie, Department Chemie und Pharmazie, Universität Erlangen-Nürnberg, Egerlandstraße 1, 91058 Erlangen, Germany
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Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/znb-2010-0303

Based on density functional calculations (RB3LYP/LANL2DZp) the bicyclic metallocryptand [Pd3(L2)2] [(L2)3−: 1,1´ ,1´´-nitrilotris(5,5-dimethylhexane-2,4-dione trianion)] shows the same high gas-phase basicity (−257.1 kcal mol−1) as Lehn’s [2.2.2] cryptand (−254.4 kcal mol−1). This illustrates that the concept of metallotopomers adopted by Saalfrank et al. can be applied to design proton sponges as well as proton cryptands by metallosupramolecular coordination chemistry. The slightly higher gas-phase proton affinity of [Pd3(L2)2] compared to [2.2.2] can be attributed to the smaller cavity in the metallotopomer.

Graphical Abstract

Sind Metalloprotonencryptanden möglich? – DFT-Studie zur Protonenaffinität von [2.2.2]-analogen Metallocryptanden / Can Metallocryptands act as Proton Cages? – DFT Study of Proton Affinity in [2.2.2]-analogousMetallocryptands Sind Metalloprotonencryptanden m¨oglich? – DFT-Studie zur Protonenaffinit¨at von [2.2.2]-analogen Metallocryptanden

Sind Metalloprotonencryptanden möglich? – DFT-Studie zur Protonenaffinität von [2.2.2]-analogen Metallocryptanden / Can Metallocryptands act as Proton Cages? – DFT Study of Proton Affinity in [2.2.2]-analogousMetallocryptands Sind Metalloprotonencryptanden m¨oglich? – DFT-Studie zur Protonenaffinit¨at von [2.2.2]-analogen Metallocryptanden

Keywords: Metallocryptand; Cryptand; Proton Sponge; Proton Affinity; DFT Calculations

About the article

Received: 2009-12-18

Published Online: 2014-06-02

Published in Print: 2010-03-01


Citation Information: Zeitschrift für Naturforschung B, Volume 65, Issue 3, Pages 231–s261, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-2010-0303.

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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]
Basam M. Alzoubi, Markus Walther, Ralph Puchta, and Rudi van Eldik
European Journal of Inorganic Chemistry, 2013, Volume 2013, Number 12, Page 2059

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