A theoretical study of C2H3ONa

The potential energy surface of C2H3ONa has been computed ab initio at the MP2/6-31+G* level of theory. The results indicate that C2H3ONa has three types of isomers: sodium enolate (type A), acyl sodium (type B), and alpha-sodium vinyl alcohol (type C). Type A isomers, for which the isomer with C-1 has the lowest in energy, are the lowest local minima on the potential energy surface. Type B isomers are weakly bound and have energies between those of type A and type C isomers. Type C isomers were found to have the highest local minima on the potential energy surface. Energy barriers between these three types of isomers are very high.