Reaction Coordinates and Pathways of Mechanochemical Transformations
Reaction Coordinates and Pathways of Mechanochemical Transformations
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DOI：
10.1021/acs.jpcb.5b07613
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发表时间：
2016-03-03
影响因子：
3.3
通讯作者：
Makarov, Dmitrii E.
中科院分区：
文献类型：
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作者：
Avdoshenko, Stanislav M.;Makarov, Dmitrii E.
反应路径和反应坐标的概念是化学的核心，因为它们提供了复杂分子过程的低维描述。在这里，我们将讨论如何定义，计算和使用的反应路径进行化学转化的分子受到机械应力，从而驱动到构象空间，否则在计算研究和现实中无法访问的区域。我们进一步表明，机械化学途径的迂回性质通常使其不可能进行一维描述，并描述了如何通过实验检测多维效应。
The notions of a reaction path and a reaction coordinate are central to chemistry as they provide low-dimensional descriptions of complex molecular processes. Here we discuss how to define, compute, and use the reaction paths for chemical transformations in molecules that are subjected to mechanical stress and thus driven toward regions of conformational space that are otherwise inaccessible both in computational studies and in reality. We further show that the circuitous nature of mechanochemical pathways often makes their one-dimensional description impossible and describe how multidimensional effects can be detected experimentally.