Fig. 3: Experimental and calculated IR spectra of syn- and anti-CH3CHOO+, as well as methyl dioxirane cation, in the 2700–3200 cm−1 region.
From: Conformer-specific Infrared spectroscopy of cationic Criegee intermediates syn- and anti-CH3CHOO+
Spectra were obtained by monitoring the ion signal at a m/z = 15, b m/z = 43, and c m/z = 60. For (a, b), the spectra were obtained by subtracting the ion signals recorded without IR radiation (266 nm and 118 nm only) from those recorded with IR radiation applied 50 ns after the 266 nm and 118 nm radiation. For the m/z = 60 channel (c), to facilitate direct comparison, the subtraction was performed in reverse order (IR-off minus IR-on signals). Anharmonic IR stick spectra d were calculated using B2PLYP-D3/cc-pVTZ level of theory. Prominent transitions are indicated on the spectra.
