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	Does the wavelength dependent photoisomerization process of the p-coumaric acid come out from the electronic state dependent pathways?
	Zhao, Li1; Liu, Jianyong2; Zhou, Panwang2
刊名	Spectrochimica acta part a-molecular and biomolecular spectroscopy
	2019-03-15
卷号	211页码:203-211
关键词	Fluorescent protein Wavelength dependent Nonadiabatic process Photoisomerization
ISSN号	1386-1425
DOI	10.1016/j.saa.2018.12.010
通讯作者	Zhou, panwang(pwzhou@dicp.ac.cn)
英文摘要	Similar to the anion photoactive yellow protein (pyp) chromophore, the neutral form of the pyp chromophore was also found to exhibit a the wavelength-dependent photoisomerization quantum yield. the isomerization quantum yield increases with the increasing excitation energy on the s-1 state, while decreases when being excited to the s-2 state. does this wavelength dependent product yield come out from the specific reaction pathways of the s-1 and s-2 states? this would mean that, the relaxation pathway of the s-2 state is distinct from that of the s-1 state and does not involve twisting motion. does it break kasha's rule by exhibiting a direct transition from the s-2 state to the ground state? the underlying mechanism needs further in. in this article, we employed the on-the-fly dynamics simulations and static electronic structure calculations to reveal the deactivation mechanism of the neutral form of the pyp chromophore. our results indicated that the c=c twisting motion dominates the s-1 state decay process. in contrast, for the decay process of the s-2 state, an ultrafast transition from the s-2 to the s-1 state through a planar conical intersection is observed, and the excess energy activates a new reaction channel to the ground state characterized by a puckering distortion of the ring. this pathway competes with the photoisomerization channel. no direct transition from s-2 to s-0 is observed, hence kasha's rule is valid for this process. our calcualtions can provide a reasonable explanation of the wavelength-dependent isomerization quantum yield of neutral pyp chromophore, and we hope it can provide theoretical foundations for comparing the effect of protonation state on the dynamcal behaviors of pyp chromophore. (c) 2018 elsevier b.v. all rights reserved.
WOS关键词	PHOTOACTIVE YELLOW PROTEIN ; EXCITED-STATE ; AB-INITIO ; PYP CHROMOPHORE ; TRANS/CIS ISOMERIZATION ; PHOTOINDUCED DYNAMICS ; ABSORPTION-SPECTRUM ; PROTON-TRANSFER ; PHOTOCYCLE ; FLUORESCENCE
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000457506200025
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2372798
专题	大连化学物理研究所
通讯作者	Zhou, Panwang
作者单位	1.China Univ Petr East China, Sch Sci, Qingdao 266580, Shandong, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Li,Liu, Jianyong,Zhou, Panwang. Does the wavelength dependent photoisomerization process of the p-coumaric acid come out from the electronic state dependent pathways?[J]. Spectrochimica acta part a-molecular and biomolecular spectroscopy,2019,211:203-211.
APA	Zhao, Li,Liu, Jianyong,&Zhou, Panwang.(2019).Does the wavelength dependent photoisomerization process of the p-coumaric acid come out from the electronic state dependent pathways?.Spectrochimica acta part a-molecular and biomolecular spectroscopy,211,203-211.
MLA	Zhao, Li,et al."Does the wavelength dependent photoisomerization process of the p-coumaric acid come out from the electronic state dependent pathways?".Spectrochimica acta part a-molecular and biomolecular spectroscopy 211(2019):203-211.

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