Strain visualization for strained macrocycles.

Chemical Science
Curtis ColwellRamesh Jasti

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.

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Citations

Nov 11, 2020·Chemistry : a European Journal·Tom BettensFrank De Proft
Aug 28, 2020·Chemical Communications : Chem Comm·Javier Mateos-MartínAurelio Mateo-Alonso
Sep 24, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Lennart Jonathan MierTim Stauch
Nov 17, 2020·Chemical Communications : Chem Comm·Kosuke WatanabeKenichiro Itami
Jan 27, 2021·Nature Chemistry·Kwan Yin CheungKenichiro Itami
Apr 17, 2021·Nature Chemistry·Qing-Hui GuoJ Fraser Stoddart
Apr 23, 2021·Angewandte Chemie·Niklas GrabickiOliver Dumele
Jul 30, 2021·Journal of the American Chemical Society·Jan S WössnerBirgit Esser
Dec 23, 2020·Journal of Chemical Theory and Computation·Maximilian ScheurerTim Stauch

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Software Mentioned

GitHub
StrainViz
Orca

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