The Role of Theoretical Calculations for INVEST Systems: Complementarity Between Theory and Experiments and Rationalization of the Results

Advanced Optical Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 5, 2025

Abstract Here, the key role played by theoretical calculations for molecules presenting an inverted singlet‐triplet excited state (e.g. S 1 and T ) energy difference, or Δ E ST < 0, whose interest has steadily raised in recent years fostered experimental advances showing negative values a collection of real‐world systems is reviewed. The evolution computational efforts from pioneering on reduced set prototypical covered, to high‐throughput virtual screenings thousands identify new molecular scaffolds tune properties other than excitation energies, describe necessary benchmarking methods done parallel along years. Overall, complementarity prompted discovery more displaying 0 values, basic design principles are rationalized thus reviewed here too, while allowing at same time find which offer reasonable trade‐off between accuracy cost.

Language: Английский

Turning on Organic Radical Emitters

Published: July 2, 2024

Radical emitters have attracted considerable interest because of their potential to surpass the limitations singlet due spin statistics, thereby revolutionizing organic LEDs. Utilizing well-known Pariser-Parr-Pople (PPP) model for correlated electrons in π-conjugated systems, we perform extended CISDT (XCISDT) calculations explore photophysics various phenalenyl radicals differently decorated with nitrogen atoms. By introducing PPP particle-hole difference operator and connecting it DFT calculations, offer a new tool predicting highly emissive using ground state quantum chemistry methods.

Language: Английский

Turning on Organic Radical Emitters

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 17, 2024

Language: Английский