【摘 要】
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The bioluminescence(BL)of Cypridina with high quantum yield has been routinely applied in biotechnological and biomedical researches.The thermolysis of cypr
【机 构】
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Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,College of Chemistr
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The bioluminescence(BL)of Cypridina with high quantum yield has been routinely applied in biotechnological and biomedical researches.The thermolysis of cypridinid dioxetanone is a vital step in this BL process,but has never been elucidated experimentally because of its transient intermediate.There are biradical,charge-transfer(CT)and nearly-degenerate states in the decomposition reaction,which is a challenge for computation and has not been fully understood at a reliable theoretical level.Herein,we investigated the chemiluminescent decomposition of cypridinid dioxetanone in its neutral(CDOH)and anionic(CDO-)forms using Coulomb-attenuated hybrid exchange-correlation functional.The solvent effect was also considered on the ground-state reaction path.The calculated results showed that:(1)The thermolysis of CDOH follows the mechanism of entropic trap,while CDO-abides by the mechanism of gradually reversible charge-transfer initiated luminescence(GRCTIL)that we proposed previously;(2)The thermolysis of CDO-is susceptible to solvent effect compared with CDOH and is energetically favorable in polar solvent environment;(3)It is the thermo decomposition of CDO-rather than CDOH that generates the emitter of cypridinid BL from the thermodynamic viewpoint.
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