研究目的
To assess whether computational methods are able to reproduce the experimentally measured wavelengths of luciferin analogues and provide further insights into the emission mechanisms.
研究成果
TD-DFT with the nonequilibrium solvation formalism accurately predicts the relative magnitude of ?uorescence wavelengths, providing insight into the orientation of flexible methyl groups and their effect on emission wavelengths.
研究不足
The study is limited to the ?uorescence of luciferin analogues in solution to avoid the complexity and uncertainty of the luciferase environment.
1：Experimental Design and Method Selection:
Used DFT for ground states and TD-DFT for excited states with B3LYP and CAM-B3LYP functionals.
2：Sample Selection and Data Sources:
Considered a collection of previously synthesized and characterized aminoluciferin analogues.
3：List of Experimental Equipment and Materials:
Gaussian 09 package for calculations.
4：Experimental Procedures and Operational Workflow:
Optimized excited state geometries using TD-DFT with various functional and solvation model combinations.
5：Data Analysis Methods:
Compared predicted emission wavelengths with experimentally measured values.
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