Rotameric Isomers of La₂@C₈₀& Dodecafluoro-Subphthalocyanine Conjugate: Computational Characterization

Stability and spectra of rotamers of a previously via Prato reaction prepared conjugate of dimetallofullerene La2@C80 and dodecafluoro-subphthalocyanine with summary formula C113H10BF12La2N7O and bridging over the cage C-C bond between five- and six-membered rings are calculated. The inter-rotameric energetics is evaluated at the M06-2X/6-311G∗ ∼ SDD level while the entropy term with the M06-2X/3-21G ∼ SDD approach. The rotamer most-populated at room and higher temperatures has a structure in which both the nitrogen atom of the pyrrolidine ring and the dodecafluoro-subphthalocyanine moiety are inclined toward the five-membered ring belonging to the bridged-over C-C bond. The vibrational and electronic spectra are simulated and the latter spectrum agrees with the observed features. The calculated nanocarbon system is about the largest of its type computationally treated so far.