Strain visualization for strained macrocycles

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 eve...

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Bibliographic Details
Published in:Chemical science (Cambridge) 2020-03, Vol.11 (15), p.3923-393
Main Authors: Colwell, Curtis E, Price, Tavis W, Stauch, Tim, Jasti, Ramesh
Format: Article
Language:English
Subjects:
Alkynes
Chemistry
Mathematical analysis
Reactivity
Reagents
Software
Workflow
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Summary: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. Strain has a unique and sometimes unpredictable impact on the properties and reactivity of molecules.
ISSN:2041-6520
2041-6539
DOI:10.1039/d0sc00629g