Significant impact of deprotonated status on the photoisomerization dynamics of bacteriophytochrome chromophore |
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| Institution: | 1. School of Chemistry, South China Normal University, Guangzhou 510006, China;2. MOE Key Laboratory of Environmental Theoretical Chemistry, South China Normal University, Guangzhou 510006, China;3. SCNU Environmental Research Institute, Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety, School of Environment, South China Normal University, Guangzhou 510006, China;1. State Key Laboratory of Advanced Electromagnetic Engineering and Technology, School of Electrical and Electronic Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;2. School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;3. Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China;1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences (CAS), Fuzhou 350002, China;2. Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fuzhou 350108, China;3. University of Chinese Academy of Sciences, Beijing 100049, China;1. College of Science, Inner Mongolia Agricultural University, Hohhot 010018, China;2. College of Chemistry, State Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China |
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| Abstract: | We report that the photoinduced dynamics of the phytochrome chromophore is strongly dependent on the protonation/deprotonation states of the pyrrole ring. The on-the-fly surface hopping dynamics simulations were performed to study the photoisomerization of different protonation/deprotonation phytochrome chromophore models. The simulation results indicate that the deprotonations at the pyrrole rings significantly modify the photoinduced nonadiabatic dynamics, leading to distinctive population decay dynamics and different reaction channels. Such feature can be well explained by the formation of the different hydrogen bond network patterns. Therefore, the proper understanding of the photoisomerization mechanism of phytochrome chromophore must take the hydrogen bond network into account. This work provides the new insights into the photobiological functions of phytochrome chromophore and suggests the possible ideas to control of its photoconversion processes for further rational engineering in optical applications. |
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