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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy
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Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy

机译：可极化的QM /典型方法，用于uV-VIS和荧光光谱对溶剂化效果的建模：综合策略

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摘要

Hybrid methods combining quantum chemistry and classical models are largely used to describe solvent effects in absorption and emission processes of solvated chromophores. Here we compare three different formulations of these hybrid approaches, using a continuum, an atomistic, or a mixed description of the solvent. In all cases mutual polarization effects between the quantum and the classical subsystems are taken into account. As a molecular probe, 3-hydroxyflavone has been selected due to its rich photophysics, which involves different tautomeric and anionic forms. We show that a clear assignment of the measured spectroscopic signals to each specific form can be achieved by combining the different solvation models into an integrated and cost-effective strategy. Previously proposed mechanisms for the excited-state proton transfer (ESIPT), specific solvent perturbation effects on ESIPT, and solvent-assisted anion formation are also validated in terms of short- and long-range solvation effects.
机译：组合量子化学和经典模型的杂化方法主要用于描述溶剂化发射体的吸收和排放过程中的溶剂效果。在这里，我们使用连续体，原子或溶剂的混合描述比较了三种不同的这些混合方法的配方。在所有情况下，昆腾和经典子系统之间的相互极化效应被考虑在内。作为分子探针，由于其丰富的光学药物，选择了3-羟基氟酮，其涉及不同的互变异构和阴离子形式。我们表明，通过将不同的溶剂化模型与集成和经济效益的策略组合，可以通过将测量的光谱信号分配到每个特定形式的分配来实现。以前提出的兴奋状态质子转移（ESIPT），对ESIPT的特异性溶剂扰动作用以及溶剂辅助的阴离子形成也在短期和远程溶剂化效应方面验证。

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