Effect of Explicit Water Molecules on the Color-Tuning Mechanism of the Firefly  

作　　者：闵春刚 邹陆一 孙颖 郭景富 任爱民 Goddard, John D 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University, Changchun, Jilin 130023, China [2]School of Physics, Northeast Normal University, Changchun, Jilin 130024, China [3]Department of Chemistry, University of Guelph, Guelph, Ontario, Canada NIG 2 W1

出　　处：《Chinese Journal of Chemistry》2011年第11期2301-2307,共7页中国化学（英文版）

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.

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）.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）.

关 键 词：explicit water molecules FIREFLY BIOLUMINESCENCE density functional theory absorption and emission spectra 

分 类 号：O561.3[理学—原子与分子物理] TP391.41[理学—物理]