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