Density Functional Theory studies of hydroxybutanones

Density Functional Theory (DFT) method were applied for investigation on conformations of three constitutional isomers of Hydroxybutanone in both gas phase and aqueous solution at B3LYP/6-311++G** level. The potential energies surfaces (PES) were calculated for various conformations and the results indicated that several factors are affected on the stability of conformations. The electronic and thermodynamic parameters were also calculated for most stable and unstable conformers at B3LYP/6-311++G** level of theory and the results were consistent with PES analysis.