Citation: ZHANG Qi, YU Liang-Min, XIA Shu-Wei, LI Xia, YAN Xing-Chen, NI Chun-Hua. Syntheses, Crystal Structures and Theoretical Calculation of Two Dinuclear Copper(Ⅱ) Complexes with Methoxybenzoic Acids Ligands[J]. Chinese Journal of Inorganic Chemistry, ;2015, (3): 585-593. doi: 10.11862/CJIC.2015.086
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Two complexes, Cu2(L1)4(CH3OH)2 (1) and Cu2(L2)4(CH3OH)2 (2) (HL1=2-methoxybenzoic acid, HL2=2,3-dimethoxybenzoic acid) were synthesized and characterized by IR spectorscopy, elemental analysis, X-ray powder and X-ray single-crystal diffraction. Complex 1 crystallizes in monoclinic, space group P21/n; Complex 2 crystallizes in triclinic, space group P1. Both of the complexes have dinuclear structure, consisting of two Cu(Ⅱ) cations, four L ligands and two methanol ligands molecules, in which the L ligands are coordinated with copper cations by bidentate bridging coordination mode. The thermal stability of the complexes was investigated, and theoretical study of the complexes was carried out by Density Functional Theory(DFT) B3LYP method using Gaussian 09 program.
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