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报道了含一个结晶水的多齿配体三（２－苯并咪唑亚甲基）胺（ＮＴＢ·Ｈ２Ｏ）的合成、红外光谱及晶体结构和理论化学计算。该化合物（Ｃ２４Ｈ２３Ｎ７Ｏ）属单斜晶系，空间群Ｐ２１／ｎ，ａ＝９．９６１（２），ｂ＝１２．３１８（２），ｃ＝１８．１９１（３），β＝９１．３７（１）°，Ｖ＝２２３２（１），Ｚ＝４，Ｆ（０００）＝８９６，Ｄｘ＝１．２６６ｇ／ｃｍ３，Ｍｒ＝４２５．５，μ（ＭｏＫα）＝０．７７ｃｍ－１。用ＣＡＤ４四圆衍射仪，ＭｏＫα射线收集数据，结构由直接法解出，全矩阵最小二乘修正，最终偏离因子Ｒ＝０．０５４，Ｒｗ＝０．０６３。量子化学计算结果也证明了ＮＴＢ具有由三个扇叶构成的螺旋桨式构型，一些氮原子上有负电荷，有利于金属离子进行配位
The synthesis, infrared spectra, crystal structure and theoretical stoichiometry of polydentate ligand tris (2-benzimidazolylmethylene) amine (NTB · H2O) containing one crystal water were reported. The compound (C24H23N7O) is a monoclinic with space group P21 / n, a = 9.961 (2), b = 12.318 (2), c = 18.191 (1) °, V = 2232 (1) , Z = 4, F (000) = 896, Dx = 1.266g / cm3, Mr = 425.5, μ (MoKα) = 0.77cm-1. Data were collected using a CAD4 four-circle diffractometer and MoKα-ray. The structure was solved by the direct method and the whole matrix was least-squares corrected. The final deviation factor was R = 0.054, Rw = 0.063. Quantum chemical calculations also demonstrate that NTB has a propeller-like configuration made up of three blades, some of which have a negative charge and favor the coordination of metal ions