Figure | Emission characteristics of Ce(III) complexes by TD-DFT calculations. (IMAGE)

Light Publishing Center, Changchun Institute of Optics, Fine Mechanics And Physics, CAS

Figure | Emission characteristics of Ce(III) complexes by TD-DFT calculations.

Caption

Figure | Emission characteristics of Ce(III) complexes by TD-DFT calculations. a The NTO analysis of Ce(Tp4Me)(Bp4Me)2 (top) and comparison between calculated and experimental emission spectra at 77 K in solid-powder state (bottom). b The NTO analysis of Ce(Tp4Me)2(Bp4Me) (top) and comparison between calculated and experimental emission spectra at 77 K in solid-powder state (bottom). c The NTO analysis of Ce(Tp4Me)3 with both nine-coordinated and eight-coordinated geometries (top) and comparison between calculated and experimental emission spectra at 77 K in solid-powder state (bottom). The predicted spectra were rendered as Gaussian line shapes. Oscillator strengths for the electronic transitions are shown as blue or purple vertical lines. Calculated NTOs in the gas phase with an iso-surface value of ±0.05.

Credit

Zhiwei Liu et al.

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