Aromaticity is a fundamental concept in chemistry, underpinning the properties and reactivity
of many organic compounds and materials. The ability to easily and accurately discern …

Nowadays, an active research topic is the connection between Clar's rule, aromaticity, and
magnetic properties of polycyclic benzenoid hydrocarbons. In the present work, we employ a …

This study introduces the Ground State Stability (GSS) rule that allows predicting the nature
of the ground state of indenofluorene (IF)-type systems from the simple counting of the Clar's …

The magnetically induced current–density susceptibility (MICD) of the [12] infinitene dianion
and the induced magnetic field around it have been calculated at the density functional …

Despite the central role of aromaticity in the chemistry of expanded porphyrins, the
evaluation of aromaticity remains difficult for these extended macrocycles. The presence of …

Benzene and pyrene can be synthetically linked to [o‐COSAN]− keeping their aromaticity. In
contrast, naphthalene and anthracene are extruded in the same reaction. We have proven …

A systematic exploration of the potential energy surface reveals two global minima with three
planar tetra coordinate carbons (ptCs) and two global minima with three quasi-ptCs for …

Recently, we reported a series of global minima whose structures consist of carbon rings
decorated with heavier group 14 elements. Interestingly, these structures feature planar …

Tautomerization of 2-(2-hydroxyphenyl)-1-azaazulene (2OHPhAZ) in the gas phase and
ethanol has been studied using B3LYP, M06-2X, and ωB97XD density functional theory …

In this work, we have revisited the aromaticity of benzyne isomers at the unrestricted density
functional theory level (UDFT) using the energetic, magnetic, and delocalization criteria. In …