Strain visualization for strained macrocycles,Chemical Science

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Strain visualization for strained macrocycles
Chemical Science ( IF 7.6 ) Pub Date : 2020-03-23 , DOI: 10.1039/d0sc00629g
Curtis E Colwell ₁ , Tavis W Price ₁ , Tim Stauch _{2,

3} , Ramesh Jasti ₁

Affiliation

Strain has a unique and sometimes unpredictable impact on the properties and reactivity of molecules. To thoroughly describe strain in molecules, a computational tool that relates strain energy to reactivity by localizing and quantifying strain was developed. Strain energy is calculated local to every coordinate in the molecule and areas of higher strain are shown experimentally to be more reactive. Not only does this tool directly compare strain energy in parts of the same molecule, but it also computes total strain to give a full picture of molecular strain energy. It is freely available to the public on GitHub under the name StrainViz and much of the workflow is automated to simplify use for non-experts. Unique insight into the reactivity of curved aromatic molecules and strained alkyne bioorthogonal reagents is described within.

中文翻译：

应变大环化合物的应变可视化

应变对分子的性质和反应性具有独特且有时不可预测的影响。为了彻底描述分子中的应变，开发了一种通过定位和量化应变将应变能与反应性联系起来的计算工具。应变能是在分子中每个坐标的局部计算的，实验表明较高应变的区域更具反应性。该工具不仅可以直接比较同一分子各部分的应变能，还可以计算总应变以全面了解分子应变能。它可以在 GitHub 上以 StrainViz 的名称免费向公众开放，并且大部分工作流程都是自动化的，以简化非专家的使用。其中描述了对弯曲芳族分子和应变炔生物正交试剂的反应性的独特见解。

更新日期：2020-04-24

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