Electronic Transitions of Thiouracils in the Gas Phase and in Solutions:Time-Dependent Density Functional Theory(TD-DFT)Study

M.K.Shuklaj; Jerzy Leszczynski

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Electronic Transitions of Thiouracils in the Gas Phase and in Solutions:Time-Dependent Density Functional Theory(TD-DFT)Study

机译：硫代尿嘧啶在气相和溶液中的电子跃迁：时变密度泛函理论（TD-DFT）研究

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Comprehensive theoretical investigations were performed on the electronic singlet and triplet pipi~* and npi~* transition energies of 2-thiouracil,4-thiouracil,2,4-dithiouracil,and their methyl derivatives in the gas phase and in water and acetonitrile solutions.The computed results were compared with the corresponding properties of uracil.The ground state geometries of different tautomers were optimized at the B3LYP level with use of the 6-31 l++G(d,p)basis set.Single point energy calculations were performed at the MP2/cc-pVTZ level by using the B3LYP/6-31 l++G(d,p)geometries.Geometry optimizations for the most stable tautomers of each species were also performed at the MP2/cc-pVTZ level.Vertical electronic transition energies were computed at the time-dependent density functional theory level(TD-DFT),using the B3LYP functional and the 6-311++G(d,p)basis set and utilizing the B3LYP/6-311++G(d,p)geometries.The effects of water and acetonitrile solutions on the ground and excited states were computed by using the Polarizable Continuum Model(PCM).Computed electronic transition energies were found to be in good agreement with the corresponding experimental data.It was found that thiouracils would exist mainly in the keto-thione tautomeric form in the gas phase and in solutions.The similarity and differences with uracil are also discussed.

机译：在气相，水和乙腈溶液中，对2-硫尿嘧啶，4-硫尿嘧啶，2,4-二硫尿嘧啶及其甲基衍生物的电子单重态和三重态pipi *和npi〜*跃迁能进行了全面的理论研究。将计算结果与尿嘧啶的相应性质进行比较。使用6-31 l ++ G（d，p）基集在B3LYP水平优化了不同互变异构体的基态几何构型，并进行了单点能量计算通过使用B3LYP / 6-31 l ++ G（d，p）几何在MP2 / cc-pVTZ级别上进行分析。还在MP2 / cc-pVTZ级别上对每种物种的最稳定互变异构体进行了几何优化。使用B3LYP泛函和6-311 ++ G（d，p）基集并利用B3LYP / 6-311 ++ G在时变密度泛函理论水平（TD-DFT）上计算电子跃迁能（d，p）几何形状。水和乙腈溶液对基态和激发态的影响用极化连续谱模型（PCM）计算，发现计算出的电子跃迁能与相应的实验数据吻合良好。发现硫脲尿嘧啶主要存在于气相和气相中的酮硫酮互变异构体中。解决方案。还讨论了与尿嘧啶的异同。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第46期|共9页
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M.K.Shuklaj; Jerzy Leszczynski;
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中图分类物理化学（理论化学）、化学物理学;
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1. Electronic Transitions of Thiouracils in the Gas Phase and in Solutions:Time-Dependent Density Functional Theory(TD-DFT)Study [J] . M.K.Shuklaj, Jerzy Leszczynski The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第46期

机译：硫代尿嘧啶在气相和溶液中的电子跃迁：时变密度泛函理论（TD-DFT）研究
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Electronic Transitions of Thiouracils in the Gas Phase and in Solutions:Time-Dependent Density Functional Theory(TD-DFT)Study

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