Structural and electronic properties of an azamacrocycle, C26H18N6

Details Structural and electronic properties of an azamacrocycle, C26H18N6 Structural and electronic properties of an azamacrocycle, C26H18N6

2001-08-27

arxiv.org/abs/cond-mat/0108419v1

Physics

Condensed Matter

to appear in J Phys Chem A

Scientific paper

We compute the structure of an azamacrocycle, C26H18N6. Two approximatively planar elliptical structures with C2 or CI symmetry are found to be nearly degenerate. The roughly circular conformation observed in metal complexes turns out to be ~ 0.6 eV higher in energy. We suggest that this difference is mainly due to electrostatic interactions. We discuss the results on various levels of theory (Hartree-Fock, local density and gradient corrected density functional calculations).

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