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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@C60(CF3)4+ isomer, as confirmed by experimental mass spectra. The importance of surface mobility, notably at later stage addition, is discussed.

SUBMITTER: Ewels C

PROVIDER: S-EPMC6170591 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

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

Ewels Chris C Rio Jeremy J Niwa Hiroyuki H Omachi Haruka H Shinohara Hisanori H Rayson Mark M Briddon Patrick P

Royal Society open science 20180905 9

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 ...[more]

PMID: 30839750

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