ISSN:
0030-493X
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Several isomeric forms of the vinyl alcohol/water radical cation have been investigated by high-level ab initio molecular orbital theory calculations, including electron correlation effects. Of the ions considered here, the anti form of the —O⃛H⃛O— bridged complex is calculated to be the lowest in energy, having a stabilization energy of 100 kJ mol-1 with respect to the dissociation products [CH2CHOH]+· and H2O. Although the isomeric ions may formally be represented as distonic ions, hydrogen-bridged ions and ion-dipole complexes, the only significant barrier separating the isomers appears to be the anti↔syn isomerization barrier. However, in the —O⃛H⃛O— bridged complex this barrier is found to be considerably lowered relative to the anti↔syn isomerization barrier for the free vinyl alcohol radical cation.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/oms.1210230702
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