The molecular and electronic structures of six cucurbit[n]uril macrocycles, CB[n], with n=5-10, have been investigated with the aid of density functional theory. The calculations indicate that the macrocycles do possess Dnh symmetry. Furthermore, the computed HOMO-LUMO energy gap (∼6.6 eV), vertical ionization potential (∼7.6 eV), and negative vertical electron affinity indicate that these macrocycles are characterized by an exceptional thermodynamic stability.
- Quantum chemistry
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry