Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

06 May 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Polycyclic aromatic systems (PASs) are pervasive compounds that have a substantial impact in chemistry and materials science. Although their specific structure-property relationships hold the key to the design of new functional molecules, a detailed understanding of these relationships remains elusive. To elucidate these relationships, we performed a data-driven investigation of the newly generated COMPAS-2 dataset, which contains ~500k molecules consisting of 11 types of aromatic and antiaromatic rings and ranging in size from one to ten rings. Our analysis explores the effects of electron count, geometry, atomic composition, and heterocyclic composition on a range of electronic molecular properties of PASs.

Keywords

polycyclic aromatic hydrocarbons
polycyclic aromatic systems
database
dataset
computational chemistry
π-conjugated

Supplementary materials

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Description
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Supporting Information
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Additional discussion and visualizations of the data analysis; an MO_based rationalization for the observed trends.
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