Density-Functional Theory Study of the Structural and Spectrum Properties for C15NO4HnIm(n=11,12,13,m=4,3,2,n+m=15)
Diiodothyronine(formula C15NO4H13I2),triiodothyronine(formula C15NO4H12I3),and tetraiodothyronine(formula C15NO4H11I4)are the major hormones secreted by the thyroid gland,which contribute to the development of the human brain,the synthesis of neurotransmitters,the regulation of metabolism and the normal functioning of thyroid function playing a crucial role.Three compounds of C15NO4HnIm(n=11,12,13,m=4,3,2,n+m=15)have been studied systematically by theoretical calculations in this paper,which provides a detailed theoretical basis for future experimental research.In this research,combining the Gaussian software package and Gauss View software to carry out theoretical calculation,the geometrical and electronic structures of C15NO4HnIm(n=11,12,13,m=4,3,2,n+m=15)clusters are optimized by using density functional theory(DFT)at the B3LYP/Lanl2mb level.Then,based on these clusters'stable ground state structure,the excited state absorption and emission spectra are studied at the same basis set level using the polarized continuum model(PCM)with time-dependent density functional theory(TDDFT).The results show that the geometrical structure symmetry of the optimized C15NO4HnIm(n=11,12,13,m=4,3,2,n+m=15)clustersare C1;based on the stable structure of the ground state for C15NO4HnIm(n=11,12,13,m=4,3,2,n+m=15)clusters,the transport properties are obtained,C15 NO4H13I2 has neither p-type transport property nor n-type transport property,the C15NO4H12I3 and C15NO4HuI4 clustersare p-type transport material;and then,based on the theory of time-dependent density functional,the solvent effect is calculated based on the optimized ground state structures.Meanwhile,the absorption spectra characteristics of the molecules in water solventare further obtained,and the chiral spectra of the C15NO4HnIm(n=11,12,13,m=4,3,2,n+m=15)clusters are also studied by ECD.The theoretical research can provide a comparable theoretical value for the experimental research and a feasible reference value for future experimental research.
ThyroxineDensity functional theoryTime-dependent density functional theoryChiral spectra
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