Structural and electronic properties of an azamacrocycle, C26H18N6

K. Doll; G. Zwicknagl

doi:10.1021/jp010736y

Structural and electronic properties of an azamacrocycle, C26H18N6

Condensed Matter 2016-09-28 v1

Authors: K. Doll , G. Zwicknagl

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Abstract

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).

Keywords

azamacrocycle structural properties electronic properties density functional theory electrostatic interactions

Cite

@article{arxiv.cond-mat/0108419,
  title  = {Structural and electronic properties of an azamacrocycle, C26H18N6},
  author = {K. Doll and G. Zwicknagl},
  journal= {arXiv preprint arXiv:cond-mat/0108419},
  year   = {2016}
}

Comments

to appear in J Phys Chem A

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