Circularly polarized luminescence (CPL)─the emission of circularly polarized light from luminescent chiral nonracemic matter─has garnered unprecedented attention in the past decade. Once a niche technique used for the characterization of excited states, CPL has evolved to a powerful and widespread tool for developing functional materials with multiple applications. The development of novel CPL emitters is costly and time-consuming because the key CPL quantities (dissymmetry factor, glum, and CPL brightness, BCPL) often elude simple structure-to-property relationships based on existing knowledge. Today, research in the field is aided by quantum chemistry calculations which offer insight into CPL properties and serve as a predictive tool for the rational design of efficient CPL-active materials. The present review is divided into three sections: (1) a comprehensive presentation of the theoretical foundation of CPL calculations, electronic structure description, environment effects, vibronic modulation, band shape broadening, and aggregate simulation; (2) an extensive literature survey, organized according to a structural criterion; and (3) a critical reassessment of literature data, accompanied by a statistical analysis, aimed at offering the best practices for accurate CPL calculations and identifying the key structural and electronic features that enable the simulation-guided design of novel CPL emitters.

Cobalt-powered VCD boost! A new family of heteroleptic CoII complexes exhibits vibrational circular dichroism (VCD) spectra with exceptional intensity and record dissymmetry values up to g = 5.4 × 10...

This article has been retracted: please see Elsevier Policy on Article Withdrawal (https://www.elsevier.com/about/policies/article-withdrawal).This ar…

Circularly polarized luminescence (CPL)─the emission of circularly polarized light from luminescent chiral nonracemic matter─has garnered unprecedented attention in the past decade. Once a niche techn...

Circularly polarized luminescence (CPL)─the emission of circularly polarized light from luminescent chiral nonracemic matter─has garnered unprecedented attention in the past decade. Once a niche techn...

May two enantiomers have different Raman spectra? Of course, no! despite what was claimed in a recent publication (Kopec et al., Spectrochim. Acta A 341 (2025):126423). In keeping with the theoretica...

In a recent publication on this journal [Spectrochim. Acta A Mol. Biomol. Spectrosc. 341 (2025) 126423] Kopec et al. reported to “demonstrate that Raman spectro

In a recent publication on this journal [Spectrochim. Acta A Mol. Biomol. Spectrosc. 341 (2025) 126423] Kopec et al. reported to “demonstrate that Raman spectro

Enantiomers are molecules that have the same molecular formula but the atoms are linked differently. Differentiation between enantiomers is highly sig…

Chiral tetra-heterosubstituted methanes (i.e., tetraoxa and azatrioxa carbon spiro stereocenters) are synthesized under CpRu catalysis, using cyclic carbonates and carbamates as substrates and α-diazo...

Highly concentrated solutions of asymmetric semiconductor magic-sized clusters (MSCs) of cadmium sulfide, cadmium selenide, and cadmium telluride were directed through a controlled drying meniscus fro...