Photoluminescence Rainbow from Coelenteramide-A Theoretical Study

Area of Science:

• Biochemistry
• Photochemistry
• Marine Biology

Background:

• Marine bioluminescent organisms often use coelenteramide, derived from coelenterazine oxidation, for light emission.
• Photoluminescence of coelenteramide offers a simpler light production method compared to coelenterazine's complex reactions.
• Existing coelenterazine analogues primarily yield blue and cyan fluorescence, limiting the color range.

Purpose of the Study:

• To theoretically investigate the photoluminescent properties of coelenteramide analogues derived from synthesized coelenterazine analogues.
• To understand the electronic, steric, conjugated, and solvated effects influencing coelenteramide fluorescence.
• To design novel coelenteramide analogues for expanded color emission.

Main Methods:

• Theoretical study of absorption and fluorescence properties for 42 coelenterazine analogues and their corresponding coelenteramide analogues.
• Analysis of electronic, steric, conjugated, and solvated effects on fluorescence.
• Computational design of six novel coelenteramide analogues based on identified structure-property relationships.

Main Results:

• The conjugated effect significantly influences fluorescence strength and wavelength.
• Large electron transfer within the molecules promotes a red shift in fluorescence emission.
• Seven designed coelenteramide analogues exhibit photoluminescence across the entire visible spectrum, covering the colors of the rainbow.

Conclusions:

• Coelenteramide fluorescence can be tuned across the full visible light range by modifying molecular structure.
• Understanding the factors affecting photoluminescence enables the rational design of new fluorescent molecules.
• This work provides a foundation for developing novel bioluminescent applications with a wide color palette.