Structural, linear, and nonlinear optical properties of ortho -carboranyl luminophores: insights from DFT and TD-DFT studies

Key Points

• This research aims to explore the relationship between fluorescence quantum yield and first hyperpolarizability in ortho-carboranyl luminophores.
• Utilized DFT (Density Functional Theory) and TD-DFT (Time-Dependent DFT) to investigate optical properties.
• Analyzed structural characteristics and their effects on fluorescence and hyperpolarizability.
• Found a correlation between fluorescence quantum yield and first hyperpolarizability.
• Demonstrated that non-centrosymmetric structures enhance optical properties.