| 光谱学与光谱分析 |
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| 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 |
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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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Received: 2010-11-22
Accepted: 2011-02-20
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Corresponding Authors:
LI Ping
E-mail: lpscun@163.com
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