Hydrogen bond (HB) is of an important factor on theory. In this work, the effect of a solvent on the performance of a newly synthesized fluorescent probe for detecting endogenous ONOO- is studied by using four different solvent models, noted as polarizable continuum model (PCM), ONIOM, HB, and HB + PCM models, respectively, where HB contribution is thus given special attention. The theoretical results show that the absorption and emission properties of the probe are obviously influenced by the HB; for example, the HB + PCM model including both short- and long-range interactions between the solute and solvent molecules gives the exact description on the solvent effect. In particular, the responsive mechanism of the probe for sensing ONOO- is explored by analyzing the charge variations between the excited states and ground states of the free molecules and their reaction products. It is demonstrated that the mechanism is attributed to an intramolecular charge transfer, where the HB has an important contribution. Moreover, the influence of HB on a two-photon absorption cross section has been considered. Our investigation reveals that the HB has an important influence on the optical properties and responsive mechanism of the fluorescent probe, and it must be considered for theoretical calculations.

中文翻译：

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氢键对溶剂中分子探测性能的影响。

氢键（HB）是理论上的重要因素。在这项工作中，通过使用四种不同的溶剂模型（称为极化连续体模型（PCM），ONIOM，HB和HB + PCM模型）研究了溶剂对新合成的用于探测内源性ONOO-的荧光探针性能的影响。分别对HB的贡献给予了特别的关注。理论结果表明，HB对该探针的吸收和发射特性有明显的影响。例如，HB + PCM模型包括溶质和溶剂分子之间的短程和长程相互作用，从而给出了有关溶剂作用的准确描述。特别是，通过分析自由分子及其反应产物的激发态与基态之间的电荷变化，探索了用于探测ONOO-的探针的响应机制。证明了该机制归因于分子内电荷转移，其中HB具有重要作用。此外，已经考虑了HB对双光子吸收截面的影响。我们的研究表明，HB对荧光探针的光学性质和响应机理具有重要影响，因此在理论计算中必须考虑它。已经考虑了HB对两光子吸收截面的影响。我们的研究表明，HB对荧光探针的光学性质和响应机理具有重要影响，因此在理论计算中必须考虑它。已经考虑了HB对两光子吸收截面的影响。我们的研究表明，HB对荧光探针的光学性质和响应机理具有重要影响，因此在理论计算中必须考虑它。