The role of tautomerization in acetylacetone as a complexing agent: Theoretical perspectives

The interaction between CdS and acetylacetone as a complexing agent is examined. We have performed conformational searches, optimizations and frequency calculations in the MP2/LANL2DZ level of theory. The importance of acetylacetone lies in its ability to tautomerize and form stable compounds through the accessibility of the physical position of its oxygens.