丹参酮ⅡA及丹参酮ⅡA-Cu(Ⅱ)配合物的分子结构和电子吸收光谱研究

Investigation on the Molecular Structures and Electronic Absorption Spectra of Tanshinone ⅡA and Tanshinone ⅡA-Cu(Ⅱ) Complex

用ICCD瞬态光谱探测系统,检测了乙醇溶剂中丹参酮ⅡA及其与Cu(Ⅱ)形成的配合物的紫外-可见吸收光谱。采取密度泛函(DFT)方法优化几何构型,获得了丹参酮ⅡA及丹参酮ⅡA-Cu(Ⅱ)配合物的稳定几何结构。在此基础上,运用含时密度泛函(TD-DFT)方法,计算了丹参酮ⅡA及丹参酮ⅡA-Cu(Ⅱ)配合物的气相和乙醇溶剂(PCM)中的电子吸收光谱。结果表明,乙醇溶剂效应使丹参酮ⅡA的吸收光谱红移,配合物的吸收光谱蓝移。计算得到的溶液相丹参酮ⅡA及丹参酮ⅡA-Cu(Ⅱ)配合物电子吸收光谱与实验测量光谱符合较好。本文首次测量和计算得到了丹参酮ⅡA与Cu(Ⅱ)形成的配合物的电子吸收光谱。

Using an intensified spectroscopic detector CCD, the UV-Vis absorption spectra of tanshinone Ⅱ A and Tanshinone Ⅱ A-Cu（ Ⅱ ） complex were acquired. The stable geometric structures of Tanshinone Ⅱ A and Tanshinone Ⅱ A -Cu（Ⅱ ） complex were obtained by using density functional theory method. Based on the optimized geometric structures, the electronic absorption spectra of TanshinoneⅡ A and Tanshinone Ⅱ A-Cu（ Ⅱ） complex in gas phase and in ethanol solution were calculated by using time-dependent density functional theory. Results show that the solvent effect induces the red shift of spectrum for TanshinoneⅡ A and the blue shift of spectrum for Tanshinone Ⅱ A-Cu（ Ⅱ ） complex. The calculated absorption spectra including the solvent effect are in good agreement with the experimental results. The present work first measured and computed the electronic absorption spectra of Tanshinone Ⅱ A-Cu（ Ⅱ） complex.