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Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex
Du, Likai1,2,3; Lan, Zhenggang1,2,3
2016-03-21
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷号18期号:11页码:7641-7650
摘要

The ultrafast photoinduced structural change dynamics of a prototypical Cu(I) complex, namely, [Cu(dmp)(2)](+) (dmp = 2,9-dimethyl-1,10-phenanthroline), is investigated based on the theoretical analysis of static and dynamical calculations at the all-atomic level. This work mainly focuses on the intriguing structural flattening features of [Cu(dmp)(2)](+) occurring in the metal-to-ligand charge transfer singlet excited state ((MLCT)-M-1) on the sub-picosecond timescale. Our estimated time constant (similar to 675 fs) of this "flattening'' motion is in good agreement with recent experimental values. The full-dimensional excited-state nonadiabatic dynamic simulation provides a direct view of the ultrafast photoinduced events of [Cu(dmp)(2)](+), especially, the structural flattening mechanism on the S-1 state. Several molecular motions (such as Cu-N stretching, the motion of the substituted groups etc.) with distinguishable time scales are involved in the flattening dynamics. The Fourier transformation of the time-dependent oscillation of the Cu-N bond and the N-Cu-N bond angle provides consistent conclusions with the experimental spectrum analysis. These dynamics details imply that various nuclear motions are strongly coupled in the high-dimensional excited-state potential energy surface responsible for the geometrical evolution of [Cu(dmp)(2)](+). This work provides us a unique fundamental understanding of the ultrafast photoinduced excited-state nonadiabatic process of Cu(I) complexes and their derivatives, which should have potential impacts on various research fields, such as photo-catalysts, dye-sensitized solar cells (DSSCs), and organic light emitting diodes (OLEDs).

文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c5cp06861d
关键词[WOS]BODY PERTURBATION-THEORY ; SENSITIZED SOLAR-CELLS ; PROTOTYPICAL CU(I)-PHENANTHROLINE ; CU(NN)(2)(+) SYSTEMS ; OPTICAL BENCHMARKING ; CU(I) COMPLEXES ; ENERGY-TRANSFER ; LONG-LIFETIME ; TD-DFT ; SPECTROSCOPY
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
项目资助者CAS 100 Talent Project ; NSFC(91233106 ; Natural Science Foundation of Shandong Province for Distinguished Young Scholars(JQ201103) ; Natural Science Foundation of Shandong Province for Young Scientist(ZR2015BQ010) ; 21503249 ; 21543008)
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000372229700006
引用统计
文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/8063
专题先进材料理论与模拟团队(过去)
作者单位1.Chinese Acad Sci, Key Lab Biobased Mat, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China
2.Chinese Acad Sci, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Du, Likai,Lan, Zhenggang. Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(11):7641-7650.
APA Du, Likai,&Lan, Zhenggang.(2016).Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(11),7641-7650.
MLA Du, Likai,et al."Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.11(2016):7641-7650.
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