Issue 21, 2024

COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons

Abstract

We introduce the third installment of the COMPAS Project – a COMputational database of Polycyclic Aromatic Systems, focused on peri-condensed polybenzenoid hydrocarbons. In this installment, we develop two datasets containing the optimized ground-state structures and a selection of molecular properties of ∼39k and ∼9k peri-condensed polybenzenoid hydrocarbons (at the GFN2-xTB and CAM-B3LYP-D3BJ/cc-pvdz//CAM-B3LYP-D3BJ/def2-SVP levels, respectively). The manuscript details the enumeration and data generation processes and describes the information available within the datasets. An in-depth comparison between the two types of computation is performed, and it is found that the geometrical disagreement is maximal for slightly-distorted molecules. In addition, a data-driven analysis of the structure–property trends of peri-condensed PBHs is performed, highlighting the effect of the size of peri-condensed islands and linearly annulated rings on the HOMO–LUMO gap. The insights described herein are important for rational design of novel functional aromatic molecules for use in, e.g., organic electronics. The generated datasets provide a basis for additional data-driven machine- and deep-learning studies in chemistry.

Graphical abstract: COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons

Supplementary files

Article information

Article type
Paper
Submitted
08 mar 2024
Accepted
10 may 2024
First published
14 may 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 15344-15357

COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons

A. Wahab and R. Gershoni-Poranne, Phys. Chem. Chem. Phys., 2024, 26, 15344 DOI: 10.1039/D4CP01027B

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