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Updated: Jun 28, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Revealing intuitively assessable chemical bonding patterns in organic aromatic molecules via adaptive natural density
Dmitry Yu Zubarev1, Alexander I Boldyrev
1Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA.
Abstract:
The newly developed adaptive natural density partitioning (AdNDP) method has been applied to a series of organic aromatic mono- and polycyclic molecules, including cyclopropenyl cation, cyclopentadienyl anion, benzene, naphthalene, anthracene, phenanthrene, triphenylene, and coronene. The patterns of chemical bonding obtained by AdNDP are consistent with chemical intuition and lead to unique, compact, graphic formulas. The resulting bonding patterns avoid resonant description and are always consistent with the point symmetry of the molecule. The AdNDP representation of aromatic systems seamlessly incorporates localized and delocalized bonding elements.
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