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We compute the structure of an azamacrocycle, C26H18N6. Two approximativelyplanar elliptical structures with C2 or CI symmetry are found to be nearlydegenerate. The roughly circular conformation observed in metal complexes turnsout to be ~ 0.6 eV higher in energy. We suggest that this difference is mainlydue to electrostatic interactions. We discuss the results on various levels oftheory (Hartree-Fock, local density and gradient corrected density functionalcalculations).Comment: to appear in J Phys Chem

Structural and Electronic Properties of an Azamacrocycle, C26H18N6

Structural and Electronic Properties of an Azamacrocycle, C₂₆H₁₈N₆