2009•Zhongguo Shiyou Daxue xuebao. Ziran kexue banRequires access
Calculation of Gibbs free energy of iron acetylacetone hydrogenating reaction by density functional theory
Que Guo-he
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Abstract
The molecular structure of acetylacetone iron,hydrogen,tautomeric acetylacetone and the crystal cell of iron were calculated and optimized by using the generalized-gradient approximation method of density functional theory.Their symmetry group and total energy were also determined.Gibbs free energy of the hydrogenating reaction of acetylacetone iron to produce pure iron and acetylacetone was investigated according to the frequency analysis results.The simulation results show that the free energy of hydrogenation of acetylacetone iron to prepare enol-acetylacetone is less than that of the reaction to produce keto-acetylacetone at the same temperature.The enol-acetylacetone is the preferable product of the hydrogenating reaction of acetylacetone iron.