Theoretical study of photo-physical properties of indolylmaleimide derivatives

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	Theoretical study of photo-physical properties of indolylmaleimide derivatives
	Zheng, ZiLong ; Zhao, Yi ; Nakazono, Manabu ; Nanbu, Shinkoh ; Zhao Y(赵仪)
刊名	http://dx.doi.org/10.1039/c2cp22946c
	2012
关键词	PHOTOPHYSICAL PROPERTIES INDOLE CHEMILUMINESCENCE FLUORESCENCE ULTRAVIOLET STATES
英文摘要	National Science Foundation of China [20833004, 21073146]; Research Fund for the Doctoral Program of Higher Education of China [200803840009]; Japan Society for the Promotion of Science (JSPS) [22248014]; Molecular Science for Supra Functional Systems - Development of Advanced Methods for Exploring elementary Processes [477, 19056005]; Japanese Ministry of Education, Sports, Science and Technology (MEXT), Japan; Photo-physical properties of bromo-indolylmaleimide (IM-Br), indole-succinimide (IS), and their anions were theoretically investigated compared with the previous theoretical result for indolylmaleimide (IM) [Phys. Chem. Chem. Phys., 2010, 12, 9783]. The energies for the electronic excited states as well as the ground states were computed for these molecules using the multi-reference perturbation calculations based on the second order Rayleigh-Schrodinger perturbation theory (CASPT2) at the cc-pVDZ basis set level. The electron-accepting or electron-donating effect caused by bromine-substitution was discussed in the intra-molecular charge transfer (ICT) mechanism. The order of natural orbitals of the bromine-substituted monovalent anion with a deprotonated indole NH group (I(-)M-Br) was found to be rearranged by the effect of electron-donation, which leads to pseudo-crossing of the potential energy cures of the S-1 and S-2 states. The large stokes shift observed for I(-)M-Br was due to pseudo-crossing. Meanwhile, IM and IM-Br show abnormal deprotonation, which is explained by the charge distribution on the indole and maleimide moieties. Finally, the monovalent anions I(-)M-Br and I(-)M by a deprotonation of the indole NH end and the neutral IS were proposed to be the most feasible candidates corresponding to the experimental spectra in solution.
语种	英语
出版者	PHYS CHEM CHEM PHYS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88384]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zheng, ZiLong,Zhao, Yi,Nakazono, Manabu,et al. Theoretical study of photo-physical properties of indolylmaleimide derivatives[J]. http://dx.doi.org/10.1039/c2cp22946c,2012.
APA	Zheng, ZiLong,Zhao, Yi,Nakazono, Manabu,Nanbu, Shinkoh,&赵仪.(2012).Theoretical study of photo-physical properties of indolylmaleimide derivatives.http://dx.doi.org/10.1039/c2cp22946c.
MLA	Zheng, ZiLong,et al."Theoretical study of photo-physical properties of indolylmaleimide derivatives".http://dx.doi.org/10.1039/c2cp22946c (2012).