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• W2892056998 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." @default.
• W2892056998 created "2018-09-27" @default.
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• W2892056998 date "2018-09-01" @default.
• W2892056998 modified "2023-10-16" @default.
• W2892056998 title "Determining addition pathways and stable isomers for CF 3 functionalization of endohedral Gd@C 60" @default.
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• W2892056998 doi "https://doi.org/10.1098/rsos.180588" @default.
• W2892056998 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6170591" @default.
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