Strain visualization for strained macrocycles.
| Autor: | Colwell CE; Department of Chemistry & Biochemistry, Materials Science Institute, Knight Campus for Accelerating Scientific Impact, University of Oregon Eugene Oregon 97403 USA rjasti@uoregon.edu., Price TW; Department of Chemistry & Biochemistry, Materials Science Institute, Knight Campus for Accelerating Scientific Impact, University of Oregon Eugene Oregon 97403 USA rjasti@uoregon.edu., Stauch T; University of Bremen, Institute for Physical and Theoretical Chemistry Leobener Str. NW2 D-28359 Bremen Germany.; MAPEX Center for Materials and Processes, University of Bremen Bibliothekstraße 1 D-28359 Bremen Germany., Jasti R; Department of Chemistry & Biochemistry, Materials Science Institute, Knight Campus for Accelerating Scientific Impact, University of Oregon Eugene Oregon 97403 USA rjasti@uoregon.edu. |
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| Jazyk: | angličtina |
| Zdroj: | Chemical science [Chem Sci] 2020 Mar 23; Vol. 11 (15), pp. 3923-3930. Date of Electronic Publication: 2020 Mar 23. |
| DOI: | 10.1039/d0sc00629g |
| Abstrakt: | 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. Competing Interests: There are no conflicts to declare. (This journal is © The Royal Society of Chemistry.) |
| Databáze: | MEDLINE |
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