Journal article
Are the anions MeO(CO) (n = 1 and 2) methoxide anion donors in the gas phase? A theoretical investigation
Rapid Communications in Mass Spectrometry, Vol.24(13), pp.1895-1901
2010
Abstract
The anions CH3O--CO and CH3OCO--CO are both methoxide anion donors. The processes CH3O--CO → CH3O- + CO and CH3OCO-CO → CH3O- + 2CO have ΔG values of +8 and -68 kJ mol-1, respectively, at the CCSD(T)/6-311++G(2d, 2p)//B3LYP/6-311++G(2d,2p) level of theory. The reactions CH3OCOCO → CH3OCO + CO (ΔG = -22 kJ mol-1) and CH3COCH(O-)CO2CH3 → CH3COCH(O-)OCH3 + CO (ΔG = +19 kJ mol-1) proceed directly from the precursor anions via the transition states (CH3OCO…CO2)- and (CH3COCHO…CH3OCO)-, respectively. Anion CH3COCH(O-)CO2CH3 undergoes methoxide anion transfer and loss of two molecules of CO in the reaction sequence CH3COCH(O-)CO2CH3 → CH3CH(O-)COCO2CH3 → [CH3CHO (CH3OCO--CO)] → CH3CH(O-)OCH3 + 2CO (ΔG = +9 kJ mol-1). The hydride ion transfer in the first step is a key feature of the reaction sequence.
Details
- Title
- Are the anions MeO(CO) (n = 1 and 2) methoxide anion donors in the gas phase? A theoretical investigation
- Authors
- Tianfang Wang (Author) - University of AdelaideP C H Eichinger (Author) - University of AdelaideS Dua (Author) - University of AdelaideJ H Bowie (Author) - University of Adelaide
- Publication details
- Rapid Communications in Mass Spectrometry, Vol.24(13), pp.1895-1901
- Publisher
- John Wiley & Sons Ltd.
- Date published
- 2010
- DOI
- 10.1002/rcm.4586
- ISSN
- 0951-4198
- Organisation Unit
- School of Science and Engineering - Legacy; University of the Sunshine Coast, Queensland; School of Science, Technology and Engineering; Centre for Bioinnovation
- Language
- English
- Record Identifier
- 99450217602621
- Output Type
- Journal article
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