Data driven; Molecular design; Molecular dipole; Molecular properties; Physics and Astronomy (all); Physical and Theoretical Chemistry; General Physics and Astronomy; Electronic structure; Polarizability; HOMO-LUMO gap
Résumé :
[en] 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.
Sandonas, Leonardo Medrano ; Unilu - University of Luxembourg [LU] > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Müller, Carolin ; Unilu -Universität Luxemburg [LU] > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
TKATCHENKO, Alexandre ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Co-auteurs externes :
no
Langue du document :
Anglais
Titre :
Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space.
European Research Council Alexander von Humboldt-Stiftung Fonds National de la Recherche Luxembourg Union Européenne
Subventionnement (détails) :
The authors acknowledge financial support from the Luxembourg National Research Fund: DRIVEN (PRIDE17/12252781) under the PRIDE program as well as the INTER-FWO project MONODISP. Furthermore, the financial support from the European Research Council Executive Agency (ERCEA), Grant “101054629-FITMOL-ERC-2021-ADG” is also gratefully acknowledged. C. M. gratefully acknowledges support by the Alexander von Humboldt Foundation through a Feodor Lynen Research Fellowship.
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