Abstrakt
Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C-86 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G similar to SDD entropy term, M06-2X/6-31G*similar to SDD or B2PLYP(D)/6-31G*similar to SDD energetics). The calculations confirm that the recently isolated Eu@C-1(7)-C-86 species is a major isomer in a relevant temperature region.
Relationship to the empty C-86 cages is discussed, too.