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Strain visualization for strained macrocycles

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Abstract

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.

Graphical abstract: Strain visualization for strained macrocycles

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Article information


Submitted
01 Feb 2020
Accepted
22 Mar 2020
First published
23 Mar 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020, Advance Article
Article type
Edge Article

Strain visualization for strained macrocycles

C. E. Colwell, T. W. Price, T. Stauch and R. Jasti, Chem. Sci., 2020, Advance Article , DOI: 10.1039/D0SC00629G

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