Chen Zhimin, Kuang Daizhi, Feng Yonglan. Study on Synthesis, Structure and Quantum Chemistry of {H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 582-586. doi: 10.1088/1674-0068/17/5/582-586
Citation: Chen Zhimin, Kuang Daizhi, Feng Yonglan. Study on Synthesis, Structure and Quantum Chemistry of {H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 582-586. doi: 10.1088/1674-0068/17/5/582-586

Study on Synthesis, Structure and Quantum Chemistry of {H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}

doi: 10.1088/1674-0068/17/5/582-586
Funds:  Project supported by the Science and Technologe Departement (03JZY3036) and Education Departement of Hunan province (03c092).
  • Received Date: 2003-08-08
  • The novel complex {H[Cu(trans-Hcydta)]?2Bzim?1.5H2O?0.5MeOH?HClO4} has been synthesized in aqueous solution, where Hcydta=1,2-cyclohexanediamine-tetraceticacid, Bzim=benzimidazole. The crystal structure of the copper complex has been determined by X-ray diffraction. The crystal belongs to monoclinic, with space group P2(1) /c with a=1.6360(6), b=1.3814(5), c=1.5503(5) nm, β=90.885(7)o, V=3.503(2) nm3, Z=4, Dx=1.495 g/cm3, μ(MoKa)=7.74 cm-1, F(000)=1640, R1=0.0750, wR=0.1526. The bond lengths of Cu-O are 0.2191(4), 0.1974(4), 0.1932(4) nm, respectively. The copperatom has a distorted cone. The study on the title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set.
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Study on Synthesis, Structure and Quantum Chemistry of {H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}

doi: 10.1088/1674-0068/17/5/582-586
Funds:  Project supported by the Science and Technologe Departement (03JZY3036) and Education Departement of Hunan province (03c092).

Abstract: The novel complex {H[Cu(trans-Hcydta)]?2Bzim?1.5H2O?0.5MeOH?HClO4} has been synthesized in aqueous solution, where Hcydta=1,2-cyclohexanediamine-tetraceticacid, Bzim=benzimidazole. The crystal structure of the copper complex has been determined by X-ray diffraction. The crystal belongs to monoclinic, with space group P2(1) /c with a=1.6360(6), b=1.3814(5), c=1.5503(5) nm, β=90.885(7)o, V=3.503(2) nm3, Z=4, Dx=1.495 g/cm3, μ(MoKa)=7.74 cm-1, F(000)=1640, R1=0.0750, wR=0.1526. The bond lengths of Cu-O are 0.2191(4), 0.1974(4), 0.1932(4) nm, respectively. The copperatom has a distorted cone. The study on the title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set.

Chen Zhimin, Kuang Daizhi, Feng Yonglan. Study on Synthesis, Structure and Quantum Chemistry of {H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 582-586. doi: 10.1088/1674-0068/17/5/582-586
Citation: Chen Zhimin, Kuang Daizhi, Feng Yonglan. Study on Synthesis, Structure and Quantum Chemistry of {H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 582-586. doi: 10.1088/1674-0068/17/5/582-586

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