Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60.

Abstract:

:Using density functional theory approaches, we follow the sequential addition of CF3 functional groups to the surface of the metallic endofullerene species Gd@C60. The presence of gadolinium in the interior of the cage strongly influences the addition sequence. The calculations are able to successfully identify end points in the addition sequence at Gd@C60(CF3) n , n = 3 and two isomers at n = 5, in predictive agreement with experiment. Inverting the algorithm to determine the most labile groups also identifies the correct positively charged Gd@ C 60 ( C F 3 ) 4 + isomer, as confirmed by experimental mass spectra. The importance of surface mobility, notably at later stage addition, is discussed.

journal_name

R Soc Open Sci

authors

Ewels C,Rio J,Niwa H,Omachi H,Shinohara H,Rayson M,Briddon P

doi

10.1098/rsos.180588

subject

Has Abstract

pub_date

2018-09-05 00:00:00

pages

180588

issue

9

issn

2054-5703

pii

rsos180588

journal_volume

5

pub_type

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