TY - JOUR
T1 - The CH3CHOO 'Criegee intermediate' and its anion: Isomers, infrared spectra, and W3-F12 energetics
AU - Kettner, Marcus
AU - Karton, Amir
AU - Mckinley, Allan
AU - Wild, Duncan
PY - 2015/2/4
Y1 - 2015/2/4
N2 - © 2014 Elsevier B.V. All rights reserved. For the CH3CHOO Criegee intermediates (ethanal-oxide) and analogous anions, we obtain heats of formations and electron affinities at CCSDT(Q)/CBS level of theory by means of the high-level W3-F12 thermochemical protocol. The electron affinities amount to 0.20 eV and 0.35 eV for the cis and trans isomer, respectively. Neutral cis and trans isomers are separated by 14.1 kJ/mol, the anions are almost isoenergetic (0.4 kJ/mol separation). Harmonic vibrational frequencies are presented at CCSD(T)/aug'-cc-pVTZ level of theory. Since the synthesis of these species in gas-phase experiments might be possible in the near future, we include a predicted photoelectron spectrum.
AB - © 2014 Elsevier B.V. All rights reserved. For the CH3CHOO Criegee intermediates (ethanal-oxide) and analogous anions, we obtain heats of formations and electron affinities at CCSDT(Q)/CBS level of theory by means of the high-level W3-F12 thermochemical protocol. The electron affinities amount to 0.20 eV and 0.35 eV for the cis and trans isomer, respectively. Neutral cis and trans isomers are separated by 14.1 kJ/mol, the anions are almost isoenergetic (0.4 kJ/mol separation). Harmonic vibrational frequencies are presented at CCSD(T)/aug'-cc-pVTZ level of theory. Since the synthesis of these species in gas-phase experiments might be possible in the near future, we include a predicted photoelectron spectrum.
U2 - 10.1016/j.cplett.2014.12.037
DO - 10.1016/j.cplett.2014.12.037
M3 - Article
SN - 0009-2614
VL - 621
SP - 193
EP - 198
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -