Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound space

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.

Automated summary

Understanding the correlations - or lack thereof - between molecular properties is crucial for efficient molecular design. This study explores the relationship between electronic structure and chemical properties in molecular systems, specifically the energy gap and dipole polarizability. Through analysis of a comprehensive dataset and molecular composition, it is demonstrated that there is no correlation between polarizability and HOMO-LUMO gap for sufficiently diverse chemical compounds. The lack of correlation allows for the design of novel materials, exemplified by the case of organic photodetector candidates.