研究目的
To study the excited state properties of luminescent phospholes using TD-DFT calculations, focusing on their optical and photophysical properties, and to assess the predictive capability of this computational approach.
研究成果
TD-DFT with PBE0/def-TZVP provides a cost-effective and reliable method for predicting and interpreting the excited state properties of phospholes, with errors generally below 0.2 eV. The structural changes upon excitation are consistent across phospholes, influenced by π-conjugation, and the approach can guide the rational design of luminescent materials.
研究不足
The calculations are performed in the gas phase, and solvent effects are not included, which could affect accuracy. The systematic underestimation of S1→S0 transition energies by 0.2-0.4 eV suggests imperfections in sampling the S1 potential energy surface. The method may have larger deviations for oxidized/thionated species and systems with heteroaromatic exocyclic fragments.
1：Experimental Design and Method Selection:
The study employs time-dependent density functional theory (TD-DFT) with the PBE0 hybrid functional and def-TZVP basis set for geometry optimizations and electronic transition calculations in the gas phase, as phospholes do not show notable solvatochromism.
2：Sample Selection and Data Sources:
A series of 25 phospholes from literature and previous studies were selected, covering various structural modifications, with experimental data sourced from referenced publications.
3：List of Experimental Equipment and Materials:
Computational software (Gaussian 09) and post-processing tools (NANCY_EX 2.0) were used; no physical equipment is mentioned.
4：0) were used; no physical equipment is mentioned. Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Structures were optimized for ground (S0) and first excited singlet states (S1), followed by TD-DFT calculations for vertical excitation energies and oscillator strengths. Natural Transition Orbitals (NTOs) and topological indexes (e.g., f S) were analyzed to characterize transitions.
5：Data Analysis Methods:
Data were analyzed using correlation coefficients, mean errors, standard deviations, and linear regression equations to compare calculated and experimental values.
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