On the feasibility of reactions through the fullerene wall: a theoretical study of NHx(SIC)C-60

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Dral P, Clark T
Zeitschrift: Physical Chemistry Chemical Physics
Verlag: ROYAL SOC CHEMISTRY
Jahr der Veröffentlichung: 2017
Band: 19
Heftnummer: 26
Seitenbereich: 17199-17209
ISSN: 1463-9076
eISSN: 1463-9084


Abstract

We propose a new approach to the synthesis of AH(x)(SIC)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(SIC)C-60 up to NH4(SIC)C-60 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(SIC)C-60 is a novel concentric ion pair NH4 vertical bar(SIC)C-60(center dot)-in which the charge-centers of the two ions coincide.


FAU-Autoren / FAU-Herausgeber

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Dral, Pavlo Dr. rer. nat.
Computer-Chemie-Centrum


Zitierweisen

APA:
Dral, P., & Clark, T. (2017). On the feasibility of reactions through the fullerene wall: a theoretical study of NHx(SIC)C-60. Physical Chemistry Chemical Physics, 19(26), 17199-17209. https://dx.doi.org/10.1039/c7cp02865b

MLA:
Dral, Pavlo, and Timothy Clark. "On the feasibility of reactions through the fullerene wall: a theoretical study of NHx(SIC)C-60." Physical Chemistry Chemical Physics 19.26 (2017): 17199-17209.

BibTeX: 

Zuletzt aktualisiert 2018-19-12 um 01:08