On the feasibility of reactions through the fullerene wall: a theoretical study 
of NHx@C60

Dral, Pavlo O.; Clark, Timothy

doi:10.1039/c7cp02865b

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On the feasibility of reactions through the fullerene wall: a theoretical study of NH_x@C₆₀

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Dral, Pavlo O.
Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Department of Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Dral, P. O., & Clark, T. (2017). On the feasibility of reactions through the fullerene wall: a theoretical study of NH_x@C₆₀. Physical Chemistry Chemical Physics, 19(26), 17199-17209. doi:10.1039/c7cp02865b.

Cite as: https://hdl.handle.net/21.11116/0000-0000-EB79-0

Abstract

We propose a new approach to the synthesis of AH_x@fullerene structures via reactions through the fullerene wall. To investigate the feasibility of the approach, the step-by-step hydrogenation of the template endofullerene N@C₆₀ up to NH₄@C₆₀ has been studied using DFT and MP2 calculations. Protonation of the endohedral guest through the fullerene wall is competitive with escape of the guest, whereas reaction with a hydrogen atom is less favorable. Each protonation step is highly exothermic, so that less active acids can also protonate the guest with less accumulation of energy. The final product, NH₄@C₆₀ is a novel concentric ion pair NH₄⁺@C₆₀^˙− in which the charge-centers of the two ions coincide.