Skip to content
BY-NC-ND 3.0 license Open Access Published by De Gruyter June 2, 2014

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 EMAIL logo and Andreas Scheurer

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

Received: 2009-12-18
Published Online: 2014-6-2
Published in Print: 2010-3-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

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

Downloaded on 16.5.2024 from https://www.degruyter.com/document/doi/10.1515/znb-2010-0303/html
Scroll to top button