English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

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

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.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Dral, Pavlo O.1, 2, Author              
Clark, Timothy1, Author
Affiliations:
1Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Department of Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052 Erlangen, Germany , ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2017-05-022017-06-142017-06-142017-07-14
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/c7cp02865b
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Cambridge : Royal Society of Chemistry
Pages: - Volume / Issue: 19 (26) Sequence Number: - Start / End Page: 17199 - 17209 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1