Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs.

ABSTRACT: Oxyluciferin, which is the light emitter for firefly bioluminescence, has been subjected to extensive chemical modifications to tune its emission wavelength and quantum yield. However, the exact mechanisms for various electron-donating and withdrawing groups to perturb the photophysical properties of oxyluciferin analogs are still not fully understood. To elucidate the substituent effects on the fluorescence wavelength of oxyluciferin analogs, we applied the absolutely localized molecular orbitals (ALMO)-based frontier orbital analysis to assess various types of interactions (i.e. permanent electrostatics/exchange repulsion, polarization, occupied-occupied orbital mixing, virtual-virtual orbital mixing, and charge-transfer) between the oxyluciferin and substituent orbitals. We sugge

SUBMITTER: Satalkar V 

PROVIDER: S-EPMC9673899 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature