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本文研究了联吡啶桥联乙酰丙酮铜配合物[μ-4,4-bipy-Cu(acac)_2]的晶体结构和电子结构.晶体属单斜晶系,空间群P2_1/n,晶胞参数:α=11.288(5),b=14.507(6),c=11.978(3)A;β=94.17°,Z=4.非权重偏离因子R=0.054.结构测定表明:在晶体中Cu(acac)_2与4,4-bipy是以1∶1形成一维无限的链状结构.利用UV,IR,ESR等波谱,比较了[μ-4,4-bipy-Cu(acac)_2]和Cu(acac)_2成键情况的差异.近似地计算了分子轨道系数α_1,α_1′和(?)_π.分析了~1H NMR谱中接触位移,准接触位移和各向异性效应的存在和相对大小.
In this paper, the crystal structure and electronic structure of the bipyridyl bridged acetylacetonate copper complex [μ-4,4-bipy-Cu (acac) _2] has been studied. The crystal belongs to the monoclinic system with space group P2_1 / n, : α = 11.288 (5), b = 14.507 (6), c = 11.978 (3) A; β = 94.17 °, Z = 4. The non-weight deviation factor R = 0.054. ) _2 and 4,4-bipy form a one-dimensional infinite chain structure with 1: 1.Using UV, IR, ESR and other spectroscopy, [μ-4,4-bipy-Cu (acac) _2] and Cu (acac) _2. The molecular orbital coefficients α_1, α_1 ’and (?) _ π are approximately calculated. The existence and relative sizes of contact displacement, quasi-contact displacement and anisotropy in ~ 1H NMR spectrum are analyzed .