In this paper, the geometric configurations of lithium?sodium and magnesium coordination compounds with acetylacetone were optimized with density functional B3LYP method of quantum chemistry at the bigger basis sets 6-31++G(d, p), vibrational analyses were made and there were not imaginary frequencies. Their 13C NMR spectra were calculated at the same basis sets with GIAO method. The results of calculation are essentially consistent with experimental values.
