The enol of isobutyric acid.

Akkad Danho Artur Mardyukov Peter Richard Schreiner

Published in: Chemical communications (Cambridge, England) (2024)

We present the gas-phase synthesis of 2-methyl-prop-1-ene-1,1-diol, an unreported higher energy tautomer of isobutyric acid. The enol was captured in an argon matrix at 3.5 K, characterized spectroscopically and by DFT computations. The enol rearranges likely photochemically to isobutyric acid and dimethylketene. We also identified propene, likely photochemically formed from dimethylketene.

Keyphrases

density functional theory
molecular dynamics
molecular dynamics simulations