The CH3CHOO 'Criegee intermediate' and its anion: Isomers, infrared spectra, and W3-F12 energetics

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Abstract

© 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.
Original languageEnglish
Pages (from-to)193-198
JournalChemical Physics Letters
Volume621
DOIs
Publication statusPublished - 4 Feb 2015

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Electron affinity
Isomers
Anions
infrared spectra
isomers
anions
electron affinity
Infrared radiation
Acetaldehyde
Vibrational spectra
Photoelectrons
Oxides
Gases
heat of formation
affinity
photoelectrons
vapor phases
harmonics
oxides
Experiments

Cite this

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title = "The CH3CHOO 'Criegee intermediate' and its anion: Isomers, infrared spectra, and W3-F12 energetics",
abstract = "{\circledC} 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.",
author = "Marcus Kettner and Amir Karton and Allan Mckinley and Duncan Wild",
year = "2015",
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doi = "10.1016/j.cplett.2014.12.037",
language = "English",
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journal = "Chemical Physics Letters",
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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

VL - 621

SP - 193

EP - 198

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -