Two New Coordination Complexes Based on 2,2 '-H-2 biimidazole: Synthesis, Structure, Luminescent Property and Theoretical Calculation

Two new coordination complexes [Cd(L)(2)(1,2,3-HBTC)center dot 3H(2)O (1) and {[Zn(L)(1,2-BDC)]center dot H2O}(n) (2) were synthesized under hydrothermal conditions (1,2,3-H3BTC = 1,2,3-tricarboxybenzene, 1,2-H2BDC = 1,2-dicarboxybenzene and L = 2,2'-H(2)biimidazole). 1 crystallizes in monoclinic, space group P2(1)/c with a = 12.256(5), b = 11.620(5), c = 17.479(5) angstrom, beta = 95.548(5)degrees, V = 2477.6(16) angstrom(3), Z = 4, C21H22N8O9Cd, M-r = 642.86, D-c = 1.724 g/cm(3), F(000) = 1296, mu(MoKa) = 0.950 mm(-1), R = 0.0546 and wR = 0.1724. 2 belongs to the monoclinic system, space group P2(1)/c with a = 7.408(4), b = 20.743(10), c = 10.194(5) angstrom, beta = 95.648(6)degrees, V = 1477.3(12) angstrom(3), Z = 4, C14H12N4O3Zn, M-r = 381.65, D-c = 1.716 g/cm(3), F(000) = 776, mu(MoKa)= 1.698 mm(-1), R = 0.0574 and wR = 0.1632. The central Cd(II) ion in 1 is coordinated with five atoms, forming a slightly distorted square-pyramidal geometry. The central Zn(II) ion in 2 is four-coordinated by two nitrogen atoms from one L ligand and two oxygen atoms from two different 1,2-BDC anions. In addition, luminescent property of 1 has been investigated, and natural bond orbital (NBO) analysis of 2 has been calculated by the B3LYP/LANL2DZ method.