Fig. 2: Reaction coordinates for the isomerization and decomposition pathways of both neutral and cationic CH3CHOO.
From: Conformer-specific Infrared spectroscopy of cationic Criegee intermediates syn- and anti-CH3CHOO+
a Pathways for isomerization and decomposition of neutral and cationic anti-CH3CHOO. b Pathway for decomposition of neutral and cationic syn-CH3CHOO. The energies of syn-CH3CHOO (lower panel) and syn-CH3CHOO+ (top) are set to zero for comparative purposes. Molecular geometries were optimized using the B2PLYP-D3 functional with the cc-pVTZ basis set. Energy calculations (in kcal mol−1) were performed at the DLPNO-CCSD(T)/aug-cc-pVTZ level of theory, based on the B2PLYP-D3/cc-pVTZ optimized geometries. All calculations were conducted using the ORCA program package and included zero-point energy corrections.
