Nanowerk September 25, 2023
The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure–property/property–property relationships (SPR/PPR) that exist across chemical compound space (CCS). An international team of researchers (Luxembourg, Austria, USA – Cornell University, Argonne National Laboratory) analyzed these fundamental relationships in the sector of CCS spanned by small (primarily organic) molecules using the recently developed dataset, a systematic, extensive, and tightly converged collection of 42 QM properties corresponding to ≈4.2M equilibrium and non-equilibrium molecular structures containing up to seven heavy/non-hydrogen atoms. By characterizing and enumerating progressively more complex manifolds of molecular property space their analysis revealed that one has a substantial degree of “freedom of design” when searching for a single molecule with a desired pair of properties or a set of distinct molecules sharing an array of properties. To explore how this intrinsic flexibility manifests in the molecular design process, they used multi-objective optimization to search for molecules with simultaneously large polarizabilities and HOMO–LUMO gaps and identified non-trivial paths through CCS consisting of sequential structural and/or compositional changes that yielded molecules with optimal combinations of these properties… read more. Open Access TECHNICAL ARTICLE
Pairwise property–property relationships (PPR) in molecular property space… Credit: Chem. Sci., Advance Article, August 13, 2023