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	Ab initio study of photoisomerization mechanisms of push-pull p,p '-disubstituted azobenzene derivatives on S-1 excited state
	Wang, Luoxin ; Wang, Xiaogong
	2010-05-07 ; 2010-05-07
关键词	azobenzene derivatives excited state photoisomerization mechanism ab initio CIS-TRANS PHOTOISOMERIZATION POLYMER COLLOIDAL SPHERES LOWEST ELECTRONIC STATES FEMTOSECOND FLUORESCENCE ABSORPTION-SPECTROSCOPY PI-ASTERISK DYNAMICS ISOMERIZATION PHOTODISSOCIATION EXCITATION Chemistry, Physical
中文摘要	In this study, the potential energy surfaces (PESs) of the ground-state (So) and the first singlet excited-state (SI) along the CNNC rotational coordinate were mapped for 4-amino-4 '-nitroazobenzene (ANAB) and 4-amino-4 '-cyanoazobenzene (ACAB) on the basis of CASSCF calculations. The result indicates that the photoisomerization on the S, state mainly involves the rotation mechanism for both ANAB and ACAB. A conical intersection with a twisted configuration (CIrot) locates on the middle of the PESs along the CNNC rotational coordinate. Another decay channel (inversion pathway or concerted inversion pathway), characterized by the evolution of two CNN angles bending to deactivate the excited molecules, also exists for both ANAB and ACAB. The energy of the conical intersection on the inversion channel (CIinv) is even higher than the E-FC point of S-1 state, which is too high for cold S, excited molecules to overcome. However, upon being excited to the S-2 state or vibrationally hot S-1 state, the inversion channel could be accessible to decay the excited electron energy. The differences between the CIinv of ANAB and ACAB can be seen by the analysis of the geometries, the gradient difference vector (X-1), and the derivative coupling vector (X-2). The calculation indicates that different electron-withdrawing groups (-NO2, -CN) on p-positions can modify the conical intersection lying on the inversion decay pathway of the azobenzene derivatives. (c) 2007 Elsevier B.V. All rights reserved.
语种	英语 ; 英语
出版者	ELSEVIER SCIENCE BV ; AMSTERDAM ; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/17855]
专题	清华大学
推荐引用方式 GB/T 7714	Wang, Luoxin,Wang, Xiaogong. Ab initio study of photoisomerization mechanisms of push-pull p,p '-disubstituted azobenzene derivatives on S-1 excited state[J],2010, 2010.
APA	Wang, Luoxin,&Wang, Xiaogong.(2010).Ab initio study of photoisomerization mechanisms of push-pull p,p '-disubstituted azobenzene derivatives on S-1 excited state..
MLA	Wang, Luoxin,et al."Ab initio study of photoisomerization mechanisms of push-pull p,p '-disubstituted azobenzene derivatives on S-1 excited state".(2010).

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