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合成了高氯酸［ 三（２苯并咪唑亚甲基） 胺］ 咪唑合铜（ Ⅱ） 配合物［ Ｃｕ（ Ｃ２７ Ｈ２５ Ｎ９）］（ Ｃｌ Ｏ４）２ ·２ Ｃ Ｈ３ Ｏ Ｈ· Ｈ２ Ｏ。用 Ｘ射线衍射的方法测定了其晶体结构，并对其混合配体进行了量化计算。配合物晶体结构属三斜晶系，空间群为 Ｐ１－ ，晶胞参数：ａ ＝ １１ ．３７７（４） ， ｂ ＝ １２ ．３８０（２） ， ｃ＝ １５ ．０６８（５） 〓，α＝ ６６ ．１６（２）°， β＝ ７２ ．４１（３）°， γ＝ ７４ ．００（２）°， Ｖ＝ １８２１ ．５ 〓３ ， Ｚ＝ ２ ， Ｆ（０００） ＝ ７２６ ， Ｄｃ ＝ １ ．４９１ ｇ／ｃｍ３ ， Ｍｒ＝ ８１８ ．０９ ， μ（ Ｍｏ Ｋα） ＝ ８ ．１３３ ｃｍ － １ 。结构由重原子法和傅里叶合成法解出，利用全矩阵最小二乘法进行修正，最终偏离因子 Ｒ＝ ０ ．０７ ， Ｒｗ ＝ ０ ．０９ 。 Ｃｕ２ ＋ 与混合配体的五个 Ｎ 原子配位形成扭曲的三角双锥构型。量子化学计算表明 Ｃｕ２ ＋ 处于由五个 Ｎ 原子包围的大小适宜的负电荷的空穴内。
(Cu (C27 H25 N9)] (Cl O4) 2 · 2 C H3 O H · H 2 O was synthesized by the reaction of perchloric acid with tris (2-benzimidazole methylene) amine] The crystal structure was determined by X-ray diffraction and the mixed ligands were quantified. The complex crystal structure is triclinic, the space group P1-, unit cell parameters: a = 11. 377 (4), b = 12. 380 (2), c = 15. 068 (5) 〓, α = 66. 16 (2) °, β = 72. 41 (3) °, γ = 74. 00 (2) °, V = 1821. 5 〓 3, Z = 2, F (000) = 726, Dc = 1. 491 g / cm3, Mr = 818. 09, μ (Mo Kα) = 8. 133 cm - 1. The structure was solved by heavy atom method and Fourier synthesis method, and was corrected by full matrix least squares method. The final deviation factor was R = 0. 07, Rw = 0. 09. Cu2 + coordinates with the five N atoms of the mixed ligand to form a twisted triangular bipyramid configuration. Quantum chemistry calculations show that Cu2 + is within properly sized negatively charged holes surrounded by five N atoms.