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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes
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Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes

机译：用于溶剂敏感染料溶剂变色研究的密度泛函垂直自洽反应场理论

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摘要

On the basis of the Franck-Condon principle, a density functional vertical self-consistent reaction field (VSCRF) solvation model for vertical excitation and emission processes is established. The principles and implementation of the VSCRF model are presented. The predicted blue shifts of the vertical excitation energies of diazines in different solvents from n-heptane to water solutions are compared with the corresponding time dependent density functional calculations and are in very good agreement with experiment. We have also applied this method to predict the blue shifts and the vertical excitation and emission energies of Brooker's merocyanine dye with increasing solvent polarities from CHCl_3 to H_2O solutions. Overall, our calculations predicted the relative excitation and emission energy orderings for Brooker's merocyanine in different solvents with different polarities. Also, the calculated Stokes shift is fairly well represented for different solvents, and the calculations correctly show that the absorption energies have a much stronger solvent dependence than the emission energies. The importance of both relaxation of the molecular structures and consideration of explicit H-bonding H_2O and CH_3OH molecules in water and methanol solvents in predicting the solvatochromic shifts is also discussed.
机译：基于Franck-Condon原理，建立了垂直激发和发射过程的密度泛函垂直自洽反应场（VSCRF）溶剂化模型。介绍了VSCRF模型的原理和实现。将二嗪在不同溶剂中从正庚烷到水溶液的垂直激发能的预测蓝移与相应的随时间变化的密度泛函计算进行了比较，并且与实验非常吻合。我们还应用了该方法来预测随着溶剂极性从CHCl_3到H_2O溶液的增加，布鲁克的花菁染料的蓝移和垂直激发和发射能。总体而言，我们的计算预测了在不同极性的不同溶剂中，布鲁克的花菁的相对激发和发射能有序。同样，对于不同的溶剂，计算出的斯托克斯位移可以很好地表示，并且计算正确地表明，吸收能比发射能具有更强的溶剂依赖性。还讨论了放松分子结构和考虑在水和甲醇溶剂中明确的H键键H_2O和CH_3OH分子在预测溶剂化变色中的重要性。

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