多齿配体三(2-苯并咪唑亚甲基)胺(C_6H_4NNHCCH_2)_3N·H_2O的合成、晶体结构及PM3量子化学计算

Synthesis, Crystal Structure and Quantum Chemistry Study of Monohydrated Multidentate Ligand \=Tris(2benzimidazylmethyl)amine

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。

The synthesis, IR spectrum properties, crystal structure and quantum chemistry of multidentate ligand tris(2benzimidazylmethyl)amine (NTBH2O) are reported in this paper. The title compound is monoclinic with space group P21/n, a=9.961(2), b=12.318(2), c=18.191(3), =91.37(1), Z=4, F(000)=896, Dx=1.266g/cm3, Mr=425.5, =0.77cm-1, using the CAD4 diffractometer and MoK diffraction. The crystal structure is determined by the direct method , fullmatrix leastsquare refinements, converged at R=0.054, Rw=0.063. Quantum chemical calculations showed that NTB forms a screwpropellerlike configuration, which contains three fanshaped parts. Within this configuration, some nitrogen atoms obtain negative charges, which are very useful for some metallic ions to form coordinate bonds with N atoms of NTB.