On the Role of Electronic Correlation and State-Specific Environment Polarization in Singlet-Triplet Gap Inversion.

ABSTRACT: Molecules characterized by an inverted singlet-triplet gap ( ΔEST<0$$ \Delta {E}_{\mathrm{ST}}<0 $$ ) hold potential for optoelectronic applications. Electronic correlation and environmental polarization are key factors influencing negative ΔEST$$ \Delta {E}_{\mathrm{ST}} $$ , and the latter is gaining attention for its possible role in "mimicking" correlation contributions to yield negative ΔEST$$ \Delta {E}_{\mathrm{ST}} $$ . However, a comprehensive study of solvation effects on both structures and energy gaps is still lacking. In this work, we evaluate computational strategies for calculating ΔEST<0$$ \Delta {E}_{\mathrm{ST}}<0 $$ gaps, incorporating electronic correlation and solvent polarization in molecules exhibiting singlet-triplet inversion. Using RMS-CASPT2 as a benchmark, we de

SUBMITTER: Salvi E 

PROVIDER: S-EPMC12604461 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature