Contributions of C3H6O+� ions with the oxygen on the middle carbon to gas phase ion chemistry

Tautomeric Equilibria in Relation to Pi-Electron Delocalization

“…For the methanol-solvated system, the transition state of the tautomerization process lies below even the MeCHO +• + MeOH ground-state asymptote, which is why enolization of the ionized acetaldehyde has been observed during ion cyclotron resonance (ICR) experiments . Similar results were reported for acetone radical cation although different mechanisms of proton transfer were indicated …”

Oxidative Decomposition of Propylene Carbonate in Lithium Ion Batteries: A DFT Study

“…On the basis of our calculation, the antarafacial 1,3 H-shift will occur through energetically demanding transition state, 2(TS), to give the keto isomer, which then dissociates nonergodically, favoring the departure of the newly formed methyl group as a radical and acetyl cation (5). 53 The preferential cleavage of the newly formed methyl group has been confirmed by photoionization mass spectrometry experiments 54 and ab initio direct classical trajectory investigations. 55 It should be noted that alkanes are experimentally reported as one of the products formed as a result of oxidative decomposition of PC-based electrolytes.…”

A Photoelectron and TPEPICO Investigation of the Acetone Radical Cation

“…The ionized enol of acetone dissociates to CH 3 CO + + CH 3 • by first isomerizing to ionized acetone. The reaction proceeds non-ergodically, favoring the departure of the newly formed methyl group . Recent trajectory calculations starting at the 1,3-H shift barrier by Anand and Schlegel have also confirmed the nonergodic behavior. , As for ionized acetone itself, low internal energy ions lose only methane to form ionized ketene, CH 2 CO +• .…”