Abstract
The absorption and emission spectra of six different possible light emitters of coelenteramide: neutral, phenolate anion, phenolate anion with a counter ion (phenolate−–M+), amide anion, pyrazine anion, and the dianion were investigated with the CAM-B3LYP method in the gas phase, in aqueous solution, in a hydrophobic environment and in benzene. The emission spectra of the phenolate anion can be modulated by the covalent character of an oxygen metal bond between the phenolate anion and the countercation. The phenolate anion is more easily formed than the amide anion by deprotonation of the neutral in the excited state. The phenolate anion could not be deprotonated to form the dianion. To examine the charge transfer states of coelenteramide, the charge distributions for the ground and excited states of the complexes were predicted. The emission spectra were predicted in the excited state solvent reaction field. The ground state energies were determined with non-equilibrium solvation, at the excited state geometry with static solvation from the excited state.
Published Version
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