| Abstract: Acetylacetone-o-aminobenzoic acid (HAAABA) and its complexes [M(AAABA)2(py)2(H2O)2, M=Zn, 1; Mn, 2] were synthesized and characterized by IR, 1H NMR, element analysis and X-ray single crystal structure analysis. The crystal structure analysis indicates that two complexes crystallize in monoclinic system, space group of P21/n. Crystallographic data for complex 1 are a=0.986 44(6) nm, b=1.4488 1(8) nm, c=1.246 95(7) nm, β=109.643 0(1)°, Z=2, V=1.678 39(17) nm3, Mr=696.05, Dc=1.377 g·cm-3, μ(Mo Kα)=0.788 mm-1, F(000)=728, R=0.040 8 and wR=0.122 2. Crystallographic data for complex 2 are a=0.996 11(12) nm, b=1.453 46(17) nm, c=1.253 21(15) nm, β=110.109(2)°, Z=2, V=1.703 8(4) nm3, Mr=685.62, Dc=1.336 4(3) g·cm-3, μ=1.324 mm-1, F(000)=718, R=0.041 6 and wR=0.088 8. The theoretical studies of title complexes as a structure unit were carried out at MPW1PW91/6-31G, B3LYP/6-31G and HF/6-31G levels with Guassian 03W program, and the atomic charges, natural bond orbital analysis and bond energies were also discussed. The luminescent property in DMF of the complex 1 and Schiff base ligand were studied. CCDC: 724591, 1; 608876, 2. |
