锂、钠、镁的乙酰丙酮配合物的核磁共振碳谱理论计算

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.