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In this study, a systematic investigation of the geometries and spectra of all possible light emitters has been performed at the TD \u03c9B97XD\/6\u201031+G(d) level of theory, including various fluorescent and chemiluminescent states in vacuum, in a hydrophobic environment and in aqueous solution. To deduce the most probable form of the fluorescent and chemiluminescent coelenteramide emitter, the equilibrium constants for the fluorescent and chemiluminescent states connecting the various species have been calculated. \u03c9B97XD gives a qualitatively good description of fluorescent and chemiluminescent structures. Coelenteramide is formed in a \u201cdark\u201d chemiluminescent state and must evolve to a bright fluorescent state. Moreover, the photoacidity of the phenol group is significantly higher in the fluorescent state than in the chemiluminescent state, which allows the formation of phenolate coelenteramide and clarifies its role as the bioluminescent emitter.<\/jats:p>","DOI":"10.1002\/cphc.201600850","type":"journal-article","created":{"date-parts":[[2016,11,2]],"date-time":"2016-11-02T12:29:39Z","timestamp":1478089779000},"page":"117-123","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["A Computational Investigation of the Equilibrium Constants for the Fluorescent and Chemiluminescent States of Coelenteramide"],"prefix":"10.1002","volume":"18","author":[{"given":"Chun\u2010Gang","family":"Min","sequence":"first","affiliation":[{"name":"Research Center for Analysis and Measurement Kunming University of Science and Technology  Kunming 650093 P. R. China"}]},{"given":"Lu\u00eds","family":"Pinto\u2005da\u2005Silva","sequence":"additional","affiliation":[{"name":"Centro de Investiga\u00e7\u00e4o em Qu\u00edmica (CIQ-UP), Departamento de Qu\u00edmica e Bioqu\u00edmica Faculdade de Ci\u00eancias da Universidade do Porto  Rua Campo Alegra 687 4169-007 Porto Portugal"}]},{"given":"Joaquim C. G.","family":"Esteves\u2005da\u2005Silva","sequence":"additional","affiliation":[{"name":"Centro de Investiga\u00e7\u00e4o em Qu\u00edmica (CIQ-UP), Departamento de Qu\u00edmica e Bioqu\u00edmica Faculdade de Ci\u00eancias da Universidade do Porto  Rua Campo Alegra 687 4169-007 Porto Portugal"}]},{"given":"Xi\u2010Kun","family":"Yang","sequence":"additional","affiliation":[{"name":"Research Center for Analysis and Measurement Kunming University of Science and Technology  Kunming 650093 P. R. 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