Effect of Explicit Water Molecules on the Color-Tuning Mechanism of the Firefly
Effect of Explicit Water Molecules on the Color-Tuning Mechanism of the Firefly作者机构：State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun Jilin 130023 China School of Physics Northeast Normal University Changchun Jilin 130024 China Department of Chemistry University of Guelph Guelph Ontario Canada NIG 2 W1
出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)
年 卷 期：2011年第29卷第11期
页 面：2301-2307页
核心收录：
学科分类：07[理学] 08[工学] 080203[工学-机械设计及理论] 070203[理学-原子与分子物理] 0802[工学-机械工程] 0702[理学-物理学]
基 金：Project supported by the National Natural Science Foundation of china (Nos. 201173099 20973078 20673045) Graduate Innovation Fund of Jilin University (No. 20111031) and the Natural Sciences and Engineering Research Council of Canada
主 题：explicit water molecules firefly bioluminescence density functional theory absorption and emission spectra
摘 要：The contributions of explicit water molecules to color-tuning mechanism of firefly were studied. The explicit water molecules cause two different structures in the geometrical parameters of keto（-1） both in vacuo and aqueous solution. There are somewhat larger influences on absorption and emission spectra. When water molecules were added only on the side of benzothiazole ring, the spectra shift to the blue. In contrast, when waters were added only on the side of the thiazoline ring, the spectra shift to red. In a word, the color modulation of the emitted light depends on charge redistribution of molecule keto（-1）, mainly the charge change of the benzothiazole and thiazole tings at the two terminal in keto（-1）.
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