泛函选取对混配手性离子[Ru(bipy)_2(phen)]^(2+)CD谱的影响

Effects of Fuctional Selection on Circular Dichroism of Chiral Cation [Ru(bipy)_2(phen) ]^(2+)

应用含时密度泛函理论,在B3LYP/Lan L2DZ水平上通过泛函尝试,计算水溶液中[Ru(bipy)_2(phen)]^(2+)的激发态性质.指出计算所得谱图与实验谱图之间的差异,阐述泛函选取的重要性.

Excited state properties of [ Ru（bipy） 2 （phen）] 2 ＋ have been calculated at the TDDFT/ LanL2DZ level to find the best fuctional,including the solvent effects. The deference between the calculated CD spectra and the observed one was declared, and the importance of the fuctional section were emphasized.