A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal Systems.

ABSTRACT: The prediction of a specific chemical property across a vast library of derivatives represents a formidable challenge. Conventional computational methodologies typically rely on brute-force calculations involving the computation of the property of interest for the entire library or a significant subset. In this study, we present a novel phenomenological approach to address this challenge, employing a perturbation theory-like framework to describe substituent effects. This proposed methodology has the potential to forecast the molecular properties of millions of compounds based on information derived from just a few hundred. This method is applied to the design of molecular solar thermal (MOST) systems, which are devices permitting harvesting solar energy and storing it in a chemical form.

SUBMITTER: Peinado A 

PROVIDER: S-EPMC11983710 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature