The Mechanism of Flex-Activation in Mechanophores Revealed By Quantum Chemistry.,ChemPhysChem

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The Mechanism of Flex-Activation in Mechanophores Revealed By Quantum Chemistry.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-09-10 , DOI: 10.1002/cphc.202000739
Lennart J Mier _{1,

2} , Gheorghe Adam ₁ , Sourabh Kumar ₁ , Tim Stauch _{1,

3,

4}

Affiliation

Flex‐activated mechanophores can be used for small‐molecule release in polymers under tension by rupture of covalent bonds that are orthogonal to the polymer main chain. Using static and dynamic quantum chemical methods, we here juxtapose three different mechanical deformation modes in flex‐activated mechanophores (end‐to‐end stretching, direct pulling of the scissile bonds, bond angle bendings) with the aim of proposing ways to optimize the efficiency of flex‐activation in experiments. It is found that end‐to‐end stretching, which is a traditional approach to activate mechanophores in polymers, does not trigger flex‐activation, whereas direct pulling of the scissile bonds or displacement of adjacent bond angles are efficient methods to achieve this goal. Based on the structural, energetic and electronic effects responsible for these observations, we propose ways of weakening the scissile bonds experimentally to increase the efficiency of flex‐activation.

中文翻译：

量子化学揭示的力基团的弯曲激活机制。

弯曲激活的机械载体可用于通过破坏与聚合物主链正交的共价键在张力下释放聚合物中的小分子。使用静态和动态量子化学方法，我们在弯曲激活的机械载体中并置了三种不同的机械变形模式（端到端拉伸、可裂键的直接拉伸、键角弯曲），目的是提出优化效率的方法实验中的弯曲激活。研究发现，端对端拉伸是激活聚合物中力力团的传统方法，不会触发弯曲激活，而直接拉伸可裂键或移动相邻键角是实现这一目标的有效方法。基于导致这些观察结果的结构、能量和电子效应，我们提出了通过实验削弱易裂键以提高弯曲激活效率的方法。

更新日期：2020-11-06

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