Global Search for Stable C<sub>4</sub>H<sub>5</sub>NO Compounds—Guinness Molecules and Stability Islands
oleh: Oleg A. Mikhaylov, Ilya D. Gridnev
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2023-01-01 |
Deskripsi
Global reaction route mapping (GRRM) analysis for compounds with the formula C<sub>4</sub>H<sub>5</sub>NO allowed for the detection of the corresponding “Guinness molecules” <b>000</b> and <b>001</b>, 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.