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首页> 外文期刊>Optica pura y aplicada >Time dependent density functional study of the absorption and emission spectra of 1,3-benzoxazole and three substituted benzoxazoles
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Time dependent density functional study of the absorption and emission spectra of 1,3-benzoxazole and three substituted benzoxazoles

机译:1,3-苯并恶唑和三种取代苯并恶唑的吸收和发射光谱的时变密度泛函研究

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摘要

Time dependent density functional Theory (TD‐DFT) calculations were performed on 1,3‐benzoxazole and three substituted benzoxazoles using the B3LYP functional and the 6‐31+G(d) baseset. The geometry of the S0 and S1 singlet ground and excited states were optimized in the gas phase,toluene and methanol, and the vertical (?? → ???) absorption and emission largest wavelengthtransitions were determined. Tree benzoxazoles substituted were studied and good agreement withexperiment was found in all cases.
机译:时变密度泛函理论(TD-DFT)使用B3LYP泛函和6-31 + G(d)基集对1,3-苯并恶唑和三个取代的苯并恶唑进行了计算。在气相,甲苯和甲醇中优化了S0和S1单重态基态和激发态的几何形状,并确定了垂直(Δε→Δε)吸收和发射最大波长跃迁。对树木苯并恶唑类化合物进行了研究,发现在所有情况下均与实验结果吻合良好。

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