Theoretical studies on the spectral and DNA-photocleavage properties of Co(III) and Ru(II) polypyridyl complexes

Journal of Molecular Structure-theochem Pub Date : 2010-10-15 DOI:10.1016/j.theochem.2010.07.017

Ti-Fang Miao , Jun Li , Si-Yan Liao , Juan Mei , Kang-Cheng Zheng

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引用次数: 3

Abstract

Theoretical studies on the spectral and DNA-photocleavage properties of Co(III) and Ru(II) polypyridyl complexes [M(phen)₂(pyip)]ⁿ⁺ (M = Co(III) and Ru(II), n = 3 and 2, respectively) have been carried out, using DFT, HF and CIS methods. The electronic absorption spectra of the two complexes were calculated and simulated using TDDFT and CPCM model. The calculated results show that both the geometric structure and spectra of the Co(III) complex are greatly affected by the solvent effect, whereas those of the Ru(II) complex are affected only slightly by the solvent effect. The calculated and simulated spectra of these complexes in solution are in satisfying agreement with experimental ones, and the characters of the interested spectral bands are deeply discussed. In addition, the photo-induced oxidation–reduction mechanisms on the DNA-photocleavage by Co(Ш) and Ru(II) polypyridyl complexes are also preliminarily explained in theory.

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Co(III)和Ru(II)多吡啶配合物的光谱和dna光裂解性质的理论研究

利用DFT、HF和CIS方法，对Co(III)和Ru(II)多吡啶配合物[M(phen)2(pyip)]n+ (M = Co(III)和Ru(II)， n = 3和2)的光谱和dna光解理性质进行了理论研究。利用TDDFT和CPCM模型对两种配合物的电子吸收光谱进行了计算和模拟。计算结果表明，溶剂效应对Co(III)配合物的几何结构和光谱影响较大，而对Ru(II)配合物的几何结构和光谱影响较小。这些配合物在溶液中的计算和模拟光谱与实验结果吻合较好，并对相关光谱带的特征进行了深入讨论。此外，还从理论上初步解释了Co(Ш)和Ru(II)多吡啶配合物对dna光裂解的光诱导氧化还原机制。

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