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

Oleg A Mikhaylov; Ilya D Gridnev

doi:10.3390/molecules28020728

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

Molecules. 2023 Jan 11;28(2):728. doi: 10.3390/molecules28020728.

Authors

Oleg A Mikhaylov¹, Ilya D Gridnev¹

Affiliation

¹ N. D. Zelinsky Institute of Organic Chemistry, Leninsky Prosp. 47, 119991 Moscow, Russia.

Abstract

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.

Keywords: Guinness molecules; N-O heterocycles; cyanoketones; isonitriles; relative stabilities; singlet carbenes.

Grants and funding

This research received no external funding.