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Issue 26, 2017
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On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60

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Abstract

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.

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

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Publication details

The article was received on 02 May 2017, accepted on 14 Jun 2017 and first published on 14 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02865B
Citation: Phys. Chem. Chem. Phys., 2017,19, 17199-17209
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    On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60

    P. O. Dral and T. Clark, Phys. Chem. Chem. Phys., 2017, 19, 17199
    DOI: 10.1039/C7CP02865B

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