Help Privacy Policy Disclaimer
  Advanced SearchBrowse




Journal Article

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


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;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

Dral, P. O., & Clark, T. (2017). On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@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
We propose a new approach to the synthesis of AHx@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.