Investigation on the Molecular Structures and Electronic Absorption Spectra of Tanshinone ⅡA and Tanshinone ⅡA -Cu(Ⅱ) Complex
SHI Jing1, SONG Yi2, ZHANG Chang-hua1, PENG Jin-feng1, LI Ping1*
1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China 2. Medicament Section of West China Hospital, Sichuan University, Chengdu 610041, China
Abstract：Using an intensified spectroscopic detector CCD, the UV-Vis absorption spectra of tanshinone ⅡA and Tanshinone ⅡA-Cu(Ⅱ) complex were acquired. The stable geometric structures of Tanshinone ⅡA and TanshinoneⅡA -Cu(Ⅱ) complex were obtained by using density functional theory method. Based on the optimized geometric structures, the electronic absorption spectra of Tanshinone ⅡA and TanshinoneⅡA-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 Tanshinone ⅡA and the blue shift of spectrum for Tanshinone ⅡA-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 ⅡA-Cu(Ⅱ) complex.
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