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运用密度泛函(DFT)及含时密度泛函(TDDFT)方法对萘类衍生物的荧光发射光谱进行了探讨,发现荧光发射波数vemit 与分子基态能隙△ε以及单电子第一激发能△E成线性关系,运用所得回归方程的预测结果与实验结果符合得较好。对训练样本以外的6种分子的预测结果表明,该回归模型可以用于对萘类衍生物的荧光发射波数vemit进行预测。
The fluorescence emission spectra of naphthalene derivatives were investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT). It was found that the fluorescence emission wave number vemit and molecular ground state energy gap △ ε and the single electron first excitation energy △ E linear relationship, the use of the regression equation obtained by the prediction results in good agreement with the experimental results. The prediction results of six kinds of molecules except for the training samples show that the regression model can be used to predict the fluorescence emission wave number of naphthalene derivatives vemit.