Chemical Reviews· 2025Q1· Review
Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design
- 54citations
- Q1SCImago
- 2025year
Short summary
Quantum chemistry calculations are now essential for understanding and designing circularly polarized luminescence (CPL) materials, offering predictive power beyond simple structure-property relationships.
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Key points
- Quantum chemistry calculations provide crucial insights into CPL properties, serving as a predictive tool for rational material design.
- The theoretical foundation of CPL calculations encompasses electronic structure, environmental effects, vibronic modulation, and aggregate simulation.
- A critical reassessment of literature data, supported by statistical analysis, aims to identify best practices and key structural/electronic features for CPL emitter design.
AI-generated from the title and abstract; the full text is not read.
Abstract
) 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.
The authors' abstract, as published at the source. Chemical Reviews, 2025 · DOI ↗
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