C15NO4HnIm (n=11, 12, 13, m=4, 3, 2, n+m=15)结构与光谱性质的密度泛函理论研究

doi:10.3964/j.issn.1000-0593(2024)11-3142-07

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摘要：二碘甲状腺原氨酸(分子式为C₁₅NO₄H₁₃I₂)，三碘甲状腺原氨酸(分子式为C₁₅NO₄H₁₂I₃)以及四碘甲状腺原氨酸(分子式为C₁₅NO₄H₁₁I₄)作为甲状腺分泌的主要激素，对人脑的发育、神经递质的合成、新陈代谢的调节和甲状腺功能正常运作等起到至关重要的作用。通过理论计算方式对C₁₅NO₄H_nI_m(n=11, 12, 13, m=4, 3, 2, n+m=15)三种化合物进行系统研究，为今后的实验研究提供详实的理论依据。通过Gaussian软件包和GaussView软件结合进行理论计算，在选用B3LYP/Lanl2mb基组水平上，首先采用密度泛函理论(DFT)优化了C₁₅NO₄H_nI_m(n=11, 12, 13, m=4, 3, 2, n+m=15)三种团簇的几何和电子结构。然后基于这些团簇的基态稳定结构下，其激发态吸收谱和发射谱的研究使用相同的基组水平并采用极化连续介质模型(PCM)下运用含时密度泛函理论(TDDFT)进行。研究结果表明，优化所得C₁₅NO₄H_nI_m(n=11, 12, 13, m=4, 3, 2, n+m=15)团簇的几何结构对称性均为C₁；在C₁₅NO₄H_nI_m(n=11, 12, 13, m=4, 3, 2, n+m=15)基态稳定结构基础上，得出它们的输运性质，即二碘甲状腺分子(C₁₅NO₄H₁₃I₂)既不具有p型输运性质亦不具有n型输运性质，而三碘甲状腺素(C₁₅NO₄H₁₂I₃)和四碘甲状腺素(C₁₅NO₄H₁₁I₄)团簇均为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谱特性，同时通过研究还获得了C₁₅NO₄H_nI_m(n=11, 12, 13, m=4, 3, 2, n+m=15)团簇的手性光谱ECD特征图谱。理论研究可以为实验研究提供可对比的理论数值, 为今后的实验研究提供了可行性参照值。

关键词：甲状腺素；密度泛函理论；含时密度泛函理论；手性光谱

Abstract：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 C₁₅NO₄H_nI_m(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 GaussView software to carry out theoretical calculation, the geometrical and electronic structures of C₁₅NO₄H_nI_m(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 C₁₅NO₄H_nI_m (n=11, 12, 13, m=4, 3, 2, n+m=15) clustersare C₁; based on the stable structure of the ground state for C₁₅NO₄H_nI_m (n=11, 12, 13, m=4, 3, 2, n+m=15) clusters, the transport properties are obtained, C₁₅NO₄H₁₃I₂has neither p-type transport property nor n-type transport property, the C₁₅NO₄H₁₂I₃ and C₁₅NO₄H₁₁I₄ 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 C₁₅NO₄H_nI_m(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.

Key words：Thyroxine; Density functional theory; Time-dependent density functional theory; Chiral spectra

收稿日期: 2023-05-05 修订日期: 2024-01-15

中图分类号:

O561

基金资助: 国家自然科学基金项目(12004276)，山西省科技厅基础研究计划面上项目(202203021221214)和山西省高等学校科技创新项目(2023L236)资助

作者简介: 郭雅晶, 女，1986年生, 太原师范学院物理系高级实验师 e-mail: guoyajing58@163.com

引用本文:

郭雅晶，李秀燕. C₁₅NO₄H_nI_m (n=11, 12, 13, m=4, 3, 2, n+m=15)结构与光谱性质的密度泛函理论研究[J]. 光谱学与光谱分析, 2024, 44(11): 3142-3148.
GUO Ya-jing, LI Xiu-yan. Density-Functional Theory Study of the Structural and Spectrum Properties for C₁₅NO₄H_nI_m (n=11, 12, 13, m=4, 3, 2, n+m=15). SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(11): 3142-3148.

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