Noncovalent dyads of lanthanide nitride cluster fullerenes Ln₃N@C₈₀ and bisphthalocyanines LnPc₂: Insights from DFT calculations.

ABSTRACT:

Context

Lanthanide-based systems, such as nitride cluster fullerenes Ln₃N@C₈₀ and bipthalocyanines LnPc₂ (Pc = phthalocyanine ligand), are of interest for their magnetic, fluorescent and electronic properties. In this regard, we performed DFT characterization to investigate the changes in structure and electronic properties for noncovalently interacting lanthanide (Ln; where Ln = La, Ce, Gd and Lu) nitride cluster fullerenes and bisphthalocyanines to form Ln₃N@C₈₀ + LnPc₂ dyads. The optimized geometries, formation and frontier orbital energies, HOMO-LUMO plots, charge and spin of Ln and N(NCF) atoms, as well as spin density plots of the dyads were analyzed in comparison with those of isolated Ln₃N@C₈₀

SUBMITTER: Bolivar-Pineda LM 

PROVIDER: S-EPMC12287152 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature