Computational Investigation of the Structural and Electronic Effects of Phenyl, Alkyl, and Halogen Fully Substituted Acenes.

ABSTRACT: Acenes are a class of polycyclic aromatic hydrocarbons that may hold promise as organic semiconductors (OSCs) in solar cells and electronic devices. Their instability and poor solubility present challenges that may be improved by replacing the hydrogens with phenyl, halogen or alkyl substituents to sterically induce a helical twist to these otherwise planar molecules. This twisted structure also impacts the optical properties of these molecules. We employ time-dependent density functional theory (TD DFT) to investigate acenes spanning from naphthalene to heptacene. We focus on the structural and electronic effects of fully substituting these molecular backbones to create seven distinct substituent series, many of which have been previously synthesized. The end-to-end intramolecular twist i

SUBMITTER: Jain VV 

PROVIDER: S-EPMC12355298 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature