A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores,The Journal of Physical Chemistry Letters

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A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-09-24 , DOI: 10.1021/acs.jpclett.1c02641
Sourabh Kumar ₁ , Felix Zeller ₁ , Tim Stauch _{1,

2,

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Affiliation

Mechanophores that are embedded in a polymer backbone respond to the application of mechanical stretching forces by geometric changes such as bond rupture. Typically, these structural changes are irreversible, which limits the applicability of functional materials incorporating mechanophores. Using computational methods, we, here, present a general method of restoring a force-activated mechanophore to its deactivated form by using hydrostatic pressure. We use the spiropyran-merocyanine (SP-MC) interconversion to show that repeated activation of the SP mechanophore and deactivation of MC can be achieved by alternating mechanical stretching and hydrostatic compression, respectively. In the baromechanical cycle, MC acts as a “barophore” that responds to hydrostatic pressure by bond formation. The activation and deactivation of SP/MC are understood in terms of strain and electronic effects. Beneficially, this two-step baromechanical cycle can be observed in real time by using UV/vis spectroscopy. Our calculations pave the way for improving the applicability and reusability of force-responsive materials.

中文翻译：

用于重复激活和失活机械团的两步气压机械循环

嵌入聚合物主链中的机械团通过键断裂等几何变化响应机械拉伸力的应用。通常，这些结构变化是不可逆的，这限制了包含机械团的功能材料的适用性。使用计算方法，我们在这里提出了一种通过使用静水压力将力激活的机械团恢复到其失活形式的一般方法。我们使用螺吡喃-部花青 (SP-MC) 互变来表明 SP 机械团的重复激活和 MC 的失活可以分别通过交替机械拉伸和静水压压缩来实现。在气压机械循环中，MC 充当“气压载体”，通过键形成对静水压力做出响应。SP/MC 的激活和失活是根据应变和电子效应来理解的。有益的是，可以使用紫外/可见光谱实时观察这种两步气压机械循环。我们的计算为提高力响应材料的适用性和可重用性铺平了道路。

更新日期：2021-10-07

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