An ab initio study of the conformation and intramolecular proton transfer in the enol form of acetylacetone

摘要: Abstract A detailed ab initio study of the enol form acetylacetone is reported including both an exhaustive conformational analysis with total optimization, and estimation variation potential energy during interconversion two equivalent Cs symmetrical structures lowest by intramolecular proton transfer. That calculated frequency interconversion, 1.8 × 1011 s−1, lower than for malonaldehyde, simplest β-diketone, appears to be largely due coupling between methyl rotation proton-transfer process.