Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations

@article{Andrzejak2012AvoidingPO,
  title={Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations},
  author={M. Andrzejak and P. Kubisiak and K. Zborowski},
  journal={Structural Chemistry},
  year={2012},
  volume={24},
  pages={1171-1184}
}
The concept of the harmonic oscillator measure of aromaticity (HOMA) is based on comparing the geometrical parameters of a studied molecule with the parameters for an ideal aromatic system derived from bond lengths of the reference molecules. Nowadays, HOMA is routinely computed combining the geometries from quantum chemistry calculations with the experimentally based parameterization. Thus, obtained values of HOMA, however, are bound to suffer from inaccuracies of the theoretical methods and… Expand

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