Theoretical and quantitative structural relationships of the electrochemical and electron transfer properties of [Mx@C82]@[SWCNT(5,5)-armchair-CnH20] (x = 0, 1; for x = 1: M = Ce & Gd and n = 20–300) nanostructu

The relationship between the number of carbon atoms (n) of the SWCNTs as an index and the first and second free energies of electron transfer (ΔGet(n), n = 1, 2), as assessed using the Rehm–Weller equation on the basis of the first and second oxidation potentials (oxE1 and oxE2) of C82, Ce@C82 and Gd@C82 for the predicted supramolecular complexes, between 1–18 and 19–29 with fullerene C82 (a) and the endohedral-metallofullerenes Ce@C82 (b) and Gd@C82 (c) as [Mx@C82]@[SWCNT(5,5)-armchair-CnH20] (x = 0, 1; for x = 1: M = Ce & Gd; n = 20–190) 30–47, 48–65 and 66–83 are presented. The results were extended for [Mx@C82]@[SWCNT(5,5)-armchair-CnH20] (x = 0, 1; for x = 1: M = Ce & Gd; n = 200–300 84–94, 95–105 and 106–116).