Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space
Góger S, Sandonas LM, Müller C, Tkatchenko A (2023)
Publication Type: Journal article
Publication year: 2023
Journal
Book Volume: 25
Pages Range: 22211-22222
Journal Issue: 33
DOI: 10.1039/d3cp02256k
Abstract
Understanding correlations - or lack thereof - between molecular properties is crucial for enabling fast and accurate molecular design strategies. In this contribution, we explore the relation between two key quantities describing the electronic structure and chemical properties of molecular systems: the energy gap between the frontier orbitals and the dipole polarizability. Based on the recently introduced QM7-X dataset, augmented with accurate molecular polarizability calculations as well as analysis of functional group compositions, we show that polarizability and HOMO-LUMO gap are uncorrelated when considering sufficiently extended subsets of the chemical compound space. The relation between these two properties is further analyzed on specific examples of molecules with similar composition as well as homooligomers. Remarkably, the freedom brought by the lack of correlation between molecular polarizability and HOMO-LUMO gap enables the design of novel materials, as we demonstrate on the example of organic photodetector candidates.
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Luxembourg (LU)How to cite
APA:
Góger, S., Sandonas, L.M., Müller, C., & Tkatchenko, A. (2023). Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space. Physical Chemistry Chemical Physics, 25(33), 22211-22222. https://dx.doi.org/10.1039/d3cp02256k
MLA:
Góger, Szabolcs, et al. "Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space." Physical Chemistry Chemical Physics 25.33 (2023): 22211-22222.
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