Global Search for Stable C4H5NO Compounds—Guinness Molecules and Stability Islands

Global reaction route mapping (GRRM) analysis for compounds with the formula C4H5NO allowed for the detection of the corresponding “Guinness molecules” 000 and 001, as well as around 150 other stable minima of the same composition. The results suggest that compounds of similar functionality form a k...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2023-01, Vol.28 (2), p.728
Main Authors: Mikhaylov, Oleg A., Gridnev, Ilya D.
Format: Article
Language:English
Subjects:
Automation
cyanoketones
Energy
Guinness molecules
isonitriles
N-O heterocycles
Nitrogen
relative stabilities
singlet carbenes
Software
Stability analysis
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Summary:Global reaction route mapping (GRRM) analysis for compounds with the formula C4H5NO allowed for the detection of the corresponding “Guinness molecules” 000 and 001, as well as around 150 other stable minima of the same composition. The results suggest that compounds of similar functionality form a kind of “Stability Island” with their free energies of formation falling within s relatively limited range.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules28020728