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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Why thermal isomerization of the chromic switch spiropyran-merocyanine is enhance in polar protic solvents. A computational study of the reaction mechanism
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Why thermal isomerization of the chromic switch spiropyran-merocyanine is enhance in polar protic solvents. A computational study of the reaction mechanism

机译：为什么Chromic Switch Spiropyran-Merocyanine的热异构化在极性质粒溶剂中增强。 反应机制的计算研究

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摘要

Spiropyran (SP) is a chromic material that undergoes isomerization to merocyanine (MC) under irradiation. To extend its applicability as a molecular switch, it would be convenient to be able to induce and control its isomerization also in the dark, what seems to be possible in acidic media. We present here a computational study of the mechanism of isomerization of protonated SP. We have found that protonation induces the stabilization of MC, protonated at O, relative to SP, protonated at N. Given the different site of protonation for both species, the ring-opening reaction must take place together with a proton transfer event. We have shown that the barrier of this process decreases if a protic solvent molecule take part in the reaction. In this way, the rate determining step of the process is the isomerization between different rotamers of protonated MC. The detailed knowledge of the reaction mechanism can help in the design of structural or electronic modifications of SP to improve its switchability.
机译：螺吡喃（SP）是一种在照射下对Merocyanine（MC）进行异构化的铬材料。为了将其适用性扩展为分子开关，能够在黑暗中诱导和控制其异构化是方便的，在酸性介质中似乎是可能的。我们在这里介绍了质子化SP的异构化机制的计算研究。我们发现质子化诱导在o相对于SP的o稳定的MC，相对于SP，在N.鉴于两种物种的质子化的不同部位，开环反应必须与质子转移事件一起进行。我们已经表明，如果质子溶剂分子参与反应，则该过程的屏障降低。以这种方式，该过程的速率确定步骤是质子化MC的不同转子之间的异构化。对反应机制的详细了解可以帮助设计SP的结构或电子修改，以提高其可切换性。

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