Color-tuning mechanism in firefly luminescence: Theoretical studies on fluorescence of oxyluciferin in aqueous solution using time dependent density functional theory

Li ZW; Ren AM; Guo JF; Yang TX; Goddard JD; Feng JK

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Color-tuning mechanism in firefly luminescence: Theoretical studies on fluorescence of oxyluciferin in aqueous solution using time dependent density functional theory

机译：萤火虫发光中的颜色调节机制：基于时变密度泛函理论的水溶液中萤光素的荧光理论研究

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The first singlet excited state geometries of various isomers and tautomers of firefly oxyluciferin (OxyLH(2)), as well as their fluorescence spectra in aqueous solution, were studied using time dependent density functional theory (TDDFT). With changing pH in aqueous solution, three fluorescence peaks, blue (450 nm), yellow-green (560 nm), and red (620 nm) correspond to neutral keto and enolic forms, the monoanionic enolic form, and the monocationic keto form respectively. A counterion, Na+, was predicted to cause a blue shift in the fluorescence of anionic OxyLH(2). The contributions of a charge transfer (CT) state upon electronic excitation of the planar and twisted structures were predicted. CT was large for the twisted structures but small for the planar ones. The differences between pK and pK* of various oxyluciferin species were predicted using a Forster cycle. A new possible light emitter, namely, the monocation keto form (keto+1), was considered.

机译：使用时变密度泛函理论（TDDFT）研究了萤火虫氧荧光素（OxyLH（2））的各种异构体和互变异构体的第一单重态激发态几何形状，以及它们在水溶液中的荧光光谱。随着水溶液中pH值的变化，蓝色（450 nm），黄绿色（560 nm）和红色（620 nm）三个荧光峰分别对应于中性酮和烯醇式，单阴离子烯醇式和单阳离子酮式。预计抗衡离子Na +会导致阴离子OxyLH（2）的荧光发生蓝移。预测了平面和扭曲结构的电子激发后电荷转移（CT）状态的贡献。对于扭曲结构，CT大，而对于平面结构，CT小。使用福斯特（Forster）循环预测了各种氧化荧光素物种的pK和pK *之间的差异。考虑了一种新的可能的发光体，即单阳离子酮形式（酮+1）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第40期|共5页
作者
Li ZW; Ren AM; Guo JF; Yang TX; Goddard JD; Feng JK;
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正文语种 eng
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BIOLUMINESCENCE SPECTRA; EMISSION-SPECTRA; RETINAL PROTEINS; YELLOW-GREEN; LUCIFERIN; ABSORPTION; PH; PRODUCT; MODEL; CHEMILUMINESCENCE;

机译：生物发光光谱;发射光谱;视网膜蛋白;黄绿色;荧光素;吸收;PH;产品;模型;化学发光;

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1. Color-tuning mechanism in firefly luminescence: Theoretical studies on fluorescence of oxyluciferin in aqueous solution using time dependent density functional theory [J] . Li ZW, Ren AM, Guo JF, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第40期

机译：萤火虫发光中的颜色调节机制：基于时变密度泛函理论的水溶液中萤光素的荧光理论研究
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Color-tuning mechanism in firefly luminescence: Theoretical studies on fluorescence of oxyluciferin in aqueous solution using time dependent density functional theory

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