Global Search for Stable C(4)H(5)NO Compounds—Guinness Molecules and Stability Islands

Global reaction route mapping (GRRM) analysis for compounds with the formula C(4)H(5)NO 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...

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Detalles Bibliográficos
Autores principales: Mikhaylov, Oleg A., Gridnev, Ilya D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9860754/
https://www.ncbi.nlm.nih.gov/pubmed/36677787
http://dx.doi.org/10.3390/molecules28020728
Descripción
Sumario:Global reaction route mapping (GRRM) analysis for compounds with the formula C(4)H(5)NO 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.

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