Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.728
2023
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Details
- Autor(en) / Beteiligte
- Titel
- Global Search for Stable C4H5NO Compounds—Guinness Molecules and Stability Islands
- Ist Teil von
- Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.728
- Ort / Verlag
- Basel: MDPI AG
- Erscheinungsjahr
- 2023
- Quelle
- EZB Electronic Journals Library
- Beschreibungen/Notizen
- 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.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 1420-3049eISSN: 1420-3049DOI: 10.3390/molecules28020728Titel-ID: cdi_doaj_primary_oai_doaj_org_article_4a8b1c98f42949479b658b9b003cbd4c
- Format
- –
- Schlagworte
- Automation, cyanoketones, Energy, Guinness molecules, isonitriles, N-O heterocycles, Nitrogen, relative stabilities, singlet carbenes, Software, Stability analysis