12 research outputs found
Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons
The
Clar aromatic sextet theory can provide a qualitative description
of the dominant modes of cyclic π-electron conjugation in benzenoid
molecules and of the relative stability among a series of isomeric
benzenoid systems. In a series of nonplanar fully benzenoid hydrocarbons,
the predictions of the Clar theory were tested by means of several
different theoretical approaches: topological resonance energy (TRE),
energy effect (ef), harmonic oscillator model of aromaticity (HOMA)
index, six center delocalization index (SCI), and nucleus-independent
chemical shifts (NICS). To assess deviations from planarity in the
examined molecules, four different planarity descriptors were employed.
It was shown how the planarity indices can be used to quantify the
effect of nonplanarity on the local and global aromaticity of the
studied systems
Left: Correlation network inferred from .
<p>Right: Correlation network inferred from <b>.</b></p