Post-synthetic modification of MOFs allows tuning the properties according to desired applications. The incorporation of photoactive molecules introduces sensitivity to radiation properties to the matrix of MOFs. We report on the theoretical analysis of possible ways of construction photoactive MOFs from UiO-67 and spiropyran molecules containing different carbonyl substituents. Large-scale computer modeling with the use of density functional theory method allowed us to select the most energy-efficient schemes of design. It was revealed that the most preferred way of immobilization of UiO-67 is the interaction with the carboxylic group in the indoline fragment of spiropyran. These results are promising for the application of MOFs modified in this way as photoactive sensors.

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中文翻译：

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用光致变色螺吡喃固定UiO-67：量子化学研究。

MOF的合成后修改可根据所需应用调整属性。光活性分子的引入将对辐射性质的敏感性引入到MOF的基质中。我们报告了从UiO-67和含有不同羰基取代基的螺吡喃分子构建光敏MOF的可能方式的理论分析。使用密度泛函理论方法进行的大规模计算机建模使我们能够选择最节能的设计方案。揭示了最优选的固定UiO-67的方法是与螺吡喃的二氢吲哚片段中的羧基相互作用。这些结果对于以这种方式修饰的MOF作为光敏传感器的应用是有希望的。

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