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Study on Synthesis, Structure and Quantum Chemistry of {H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}
Chen Zhimin, Kuang Daizhi, Feng Yonglan
Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang 421008
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.
Key words:  Copper complex, Crystal structure, quantum chemistry calculation
FundProject:
{H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}的合成、结构和量子化学研究
陈志敏, 邝代治*, 冯泳兰
衡阳师范学院化学与材料科学系,衡阳,421008
摘要:
反式-1,2-环已二胺四乙酸与铜离子合成标题配合物,经X射线衍射测定配合物的晶体分子结构,并用量子化学方法研究配合物的电子结构及分子轨道组成.该晶体属于单斜晶系,空间群为P2(1)/c,晶胞参数: 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;配合物中Cu-O键长为0.193~0.22 nm,中心铜与配基原子形成畸型四棱锥.
关键词:  铜配合物  晶体结构  量子化学
DOI:10.1088/1674-0068/17/5/582-586
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