The magnitude of the acidity of the oxyluciferin in water in the ground and excited state is investigated, and it is found for the first time using computational approach that the enol group of the phenol-enol species is the most acidic in the ground state, but the deprotonation of the phenol of the phenol-keto form is the most favored in the excited state. The relative order of the acidity among the hydroxyl groups in the oxyluciferin is attributed to the sequence of the OH bond lengths in the enol and phenol group of the phenol-enol form, and the phenol group of the phenol-keto species. The mechanism of determining the dominant emissive species in the excited state is proposed, and the dependence of emission light colors on the photoexcitation energy is elucidated by the high relative concentration of six chemical forms in the ground state and the absorption efficiency.

研究了在基态和激发态下水中氧化荧光素的酸度大小，并首次使用计算方法发现酚-烯醇物种的烯醇基团在基态下酸性最高，但是在激发态中，苯酚-酮形式的苯酚的去质子化是最有利的。氧化荧光素中羟基之间酸度的相对顺序归因于O的序列酚-烯醇形式的烯醇和酚基团以及酚-酮物种的酚基团中的H键长度。提出了确定激发态占主导地位的发射物种的机理，并通过基态的六种化学形式的相对高浓度和吸收效率，阐明了发光颜色对光激发能的依赖性。