三碘甲状腺素团簇结构与光谱性质的密度泛函理论研究

我们利用密度泛函理论(DFT)，在B3LYP/Lan12mb基组水平上，得到了三碘甲状腺素团簇的几何和电子结构.在此基础上，利用含时密度泛函理论(TDDFT)，使用相同的基组和采用极化连续介质模型(PCM)，对其溶剂效应下的吸收光谱进行研究．研究结果表明，优化所得三碘甲状腺素团簇的对称性为C₁;在基态稳定结构基础上，研究了该分子的红外和拉曼分子振动谱特性，同时研究了其输运性质，即三碘甲状腺素团簇为p型输运材料;通过含时密度泛函理论，在优化好的基态结构基础上，又计算了它的溶剂效应，进一步得出该分子在水溶剂中的吸收光谱特性.

Density Functional Theory Study on the Structure and Optical Properties of Triiodothyronine

The geometrical and electronic structure of triiodothyronine are optimized by using density functional theory (B3LYP) at the Lanl2mb level. Based on the geometrical structure, the absorption spectra were calculated using time-dependent density functional theory (TDDFT) with the same basis set and employing the polarizable continuum medium model (PCM).The results show that the geometrical structure symmetry of the optimized triiodothyronine cluster is C1. On the basis of the stable structure of ground state, the infrared and Raman vibrational spectra of the molecule were studied, and the transport properties of the molecule, i.e. the triiodothyronine cluster was p-type transport material, were also studied. And then based on the theory of time-dependent density functional, the solvent effect is calculated on the basis of the optimized ground state structure, meanwhile the absorption spectrum characteristics of the molecule in water solvent are further obtained.