Polybenzenoid Hydrocarbons in the S₁ State: Simple Structural Motifs Predict Electronic Properties and (Anti)aromaticity

Journal of Physical Organic Chemistry, Journal Year: 2025, Volume and Issue: 38(5)

Published: March 24, 2025

ABSTRACT Polybenzenoid hydrocarbons (PBHs) are widely studied for their semiconductive properties and potential applications in organic electronics photochemistry. Understanding behavior excited states is crucial optimizing performance these applications. Here, we computationally investigate a dataset of 43 unbranched cata ‐condensed PBHs first singlet state (S₁), revealing clear correlations between molecular structure electronic properties. By analyzing molecules through annulation patterns—specifically the arrangement linear (L) angular (A) tricyclic subunits tetracyclic zigzag (Z) curve (C) motifs—we establish predictive hierarchy (L > Z C A) location unpaired electrons Baird‐antiaromaticity. This structural approach enables semiquantitative prediction key properties, including excitation energies, magnetic response, fission capability. Notably, find that propensity dependent on both length Longest L sequence position motifs within sequence. These insights, derived from analysis small tri‐ components validated larger systems, provide practical framework understanding designing PBH‐based materials.

Language: Английский

Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states

Kragujevac Journal of Science, Journal Year: 2024, Volume and Issue: 46(2), P. 31 - 38

Published: Jan. 1, 2024

Magnetically induced current densities in the lowest lying singlet and triplet states of a series phenylene molecules were examined at B3LYP/lanl2DZ level theory. Previous findings have shown that ground state, phenylenes exhibit ring currents with opposed tropicity: diatropic within six-membered rings paratropic four-membered rings. However, for biphenylene first excited there is drastic change aromaticity comparison to state. Specifically, this molecule state sustains strong global circulation. In present work, we showed higher members family do not such radical changes when states.

Language: Английский

Tuning the HOMO-LUMO gap of polycyclic conjugated molecules using benzo-annelation strategy

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 856, P. 141686 - 141686

Published: Oct. 11, 2024

Language: Английский