Density functional theory (DFT) is employed for the determination of the equilibrium properties of the C20 � azole family of exohedral derivatives.  Initial equilibrium optimization calculations are performed using the PM3 semi-empirical model.  Subsequent calculations employ the split-valence polarized 6-31G* basis set with the B3LYP exchange-correlation functional for the purpose of evaluating the energetic, electronic, thermodynamic, and vibrational characteristics of the exohedral molecular species.  Preliminary results suggest that C20 cage structure is energetically and thermodynamically stabilized by the addition of the azole moieties.  In addition to an increase in the HOMO-LUMO gap, these early results suggest that the HOMO and LUMO are physically separated onto the cage structure and azole ring system, respectively.

Density functional analysis of the electronic and structural properties of C<sub>20</sub> – azole family exohedral systems

243rd National Meeting (2012)

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Density functional analysis of the electronic and structural properties of C20 – azole family exohedral systems

Density functional analysis of the electronic and structural properties of C₂₀ – azole family exohedral systems