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Quantum mechanical investigation of effects in formation of carbonyl and thiocarbonyl cations. Part I. Fragmentation reactions of 1,2-hemithiodione radical cations by Vesa Nevalainen; Pirjo Vainiotalo is a Chemistry article available to read on EtoBox.
What is Quantum mechanical investigation of effects in formation of carbonyl and thiocarbonyl cations. Part I. Fragmentation reactions of 1,2-hemithiodione radical cations about?
In order to study decomposition reactions of ionic oxygen and sulphur-containing compounds, such as hemithiodione radical cations, a quantum chemical investigation of the formation of formyl, thioformyl, acyl and thioacyl cations and radicals was performed. Calculations were carried out mainly at the 631G\* level involving complete geometry optimizations. In the ionization of aldehydes and thioaldehydes, no important energy differences were found between the oxygen and sulphur analogues studied. A stepwise generation of formyl and thioformyl cations from formaldehyde and thioformaldehyde, by hydrogen atom abstraction followed by expulsion of unpaired electrons from the resulting radicals, showed the radicalization of formaldehyde to be only 12.6 kJ mol-' more favoured than that of thioformaldehyde. The electron expulsion from formyl radical was 23.8 kJ mo1-' more favoured than that from thioformyl radical. Substitution of hydrogens of formyl and thioformyl groups by methyls lowered the total formation energies of carbonyl and thiocarbonyl cations 119.2 and 96.2 kJ mol-'. The formation energy difference between acyl and thioacyl cations was also very small.
Who reads Quantum mechanical investigation of effects in formation of carbonyl and thiocarbonyl cations. Part I. Fragmentation reactions of 1,2-hemithiodione radical cations?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Vesa Nevalainen; Pirjo Vainiotalo
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Blackwell; Wiley-Liss Inc; John Wiley & Sons Inc.; Wiley; Heyden And Son (ISSN 1076-5174)
- Published
- 1987
- Language
- EN
- Field
- Chemistry (Physical Sciences)