The energies and the geometries of the phenylsulfenium cation (PhS+) in the singlet and triplet states have been optimized ab initio at the MP2/6-31G*//MP2/6-31G* level. The (1A) PhS+ state is more stable by 63.0 kJ mol−1 than the (3A) PhS+ state. The PhS+ ion reacts in the gas-phase with ethylene and carbon monoxide affording the addition products [PhS+CO]+ and [PhS+CH2CH2]+ respectively. Ab initio calculations and MS/MS spectra suggest that the additions of CH2CH2 and CO occur at the sulfur center.
The phenylsulfenium cation: electronic structure and gas-phase reactivity
BORTOLINI, Olga
Primo
;GUERRINI, AlessandraSecondo
;
1999
Abstract
The energies and the geometries of the phenylsulfenium cation (PhS+) in the singlet and triplet states have been optimized ab initio at the MP2/6-31G*//MP2/6-31G* level. The (1A) PhS+ state is more stable by 63.0 kJ mol−1 than the (3A) PhS+ state. The PhS+ ion reacts in the gas-phase with ethylene and carbon monoxide affording the addition products [PhS+CO]+ and [PhS+CH2CH2]+ respectively. Ab initio calculations and MS/MS spectra suggest that the additions of CH2CH2 and CO occur at the sulfur center.File in questo prodotto:
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