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	Proper choice of XC functionals and calculations of fluorescence-emitting energies for coumarin derivatives
	Wang, Yi-Lei ; Wu, Guo-Shi
	2010-05-06 ; 2010-05-06
关键词	fluorescence-emitting energy time-dependent density functional theory proportion of Hartree-Fock exchange energy coumarin derivatives CORRECT ASYMPTOTIC-BEHAVIOR CONTINUUM SOLVATION MODELS EXCITATION-ENERGIES EXCITED-STATES PHOTOPHYSICAL PROPERTIES ELECTRONIC-STRUCTURE NONPOLAR-SOLVENTS DENSITY EXCHANGE APPROXIMATION Chemistry, Physical
中文摘要	A scheme of time-dependent density functional theory (TDDFT) combined with single-excitation configuration interaction (CIS) approach was employed to make a detailed investigation of the emitting energy for fifteen well-known coumarin derivatives. The results showed that the predicted emitting energies as well as the absorption ones were dominated mainly by the exchange-correlation (XC) functional to be used. So long as a functional is properly chosen, the experimental emitting energy of most derivatives can be accurately reproduced within 0.16 eV by a calculation at the TDDFT/6-31G(d)//CIS/3-21G(d) theoretical level. It was found that, nevertheless, the hybrid functional, B3LYP, well predicted the absorption energies for all the fifteen coumarin derivatives but none of the functionals could work equally well for the emitting energy calculations. Two pure functionals, OLYP and BLYP, yield good emitting energies for the 7-aminocoumarins or derivatives with a N atom connected to 7-position, which exhibit inconspicuous charge transfer (CT) in their excited states, whereas the B3LYP hybrid functional, with 20% Hartree-Fock (HF) exchange energy, performs significantly better than OLYP and BLYP for those 3-substituted coumarins with larger CT in excited states. Thus, in comparison with the absorption energies, the selection of proper functionals for the emitting energy calculations becomes more complex. In all probability, it is effective and doable to choose an XC-functional with alterable fraction of HF exchange energy according to the composition and structure characteristics of molecule.
语种	英语 ; 英语
出版者	PEKING UNIV PRESS ; BEIJING ; PEKING UNIV, CHEMISTRY BUILDING, BEIJING 100871, PEOPLES R CHINA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/13114]
专题	清华大学
推荐引用方式 GB/T 7714	Wang, Yi-Lei,Wu, Guo-Shi. Proper choice of XC functionals and calculations of fluorescence-emitting energies for coumarin derivatives[J],2010, 2010.
APA	Wang, Yi-Lei,&Wu, Guo-Shi.(2010).Proper choice of XC functionals and calculations of fluorescence-emitting energies for coumarin derivatives..
MLA	Wang, Yi-Lei,et al."Proper choice of XC functionals and calculations of fluorescence-emitting energies for coumarin derivatives".(2010).

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