四苯基卟啉锌[ZnTPP(H_2O)]的晶体结构及性质研究

Study on Crystal Structure and Properties of α, β, γ, δ-tetraphenylporphyrinatozinc monohydrate^a

用X射线衍射法确定了四苯基卟啉锌（Ⅱ）水合物ZnC44H28N4（H2O）的晶体结构。晶体属于单斜晶系，C2空间群，a=18903（4），b=9．672（2），c=13．379（3）A，β=134．92（3）°，V=1732（1）A3，Z=2，Dx=1．335g／cm3，Mr=696．13，μ（MoKa）＝0．764mm－1,F（000）=720。最终偏离因子R=0．055，Rw=0．050（1076、个I≥3σ（I）衍射点）。配合物分子中Zn（Ⅱ）离子落入卟啉空腔内与4个吡咯氮原子共平面，在垂直该平面上与H对H2O分子呈轴向配位，其分子结构呈四方锥型。用电子吸收光谱和1HNMR波港以及循环伏安法对其性质进行表征，并对其轴向配位反应的热力学性质进行研究。

The crystal structure of the title compound, ZnTPP (H2O), was determined by X-raydiffraction data at room temperature. The crystal belongs to the monoclinic system with spacegroup C2, a= l8. 903(4), b=9. 672(2), c= l3. 379(3) A' β134. 92(3)° V=l732(1) A3Z= 2, Dx= 1. 335g/cm3, M.= 696. 13, μ(MoKa) = 7. 64 mm-1, F(000) = 720. Refined to R=0. 055 and Rw=0. 050 for 1076 observed reflections. The zinc ion is accomodated in the planeof the four Porphine nitrogen atoms. The water molecule is bound to the zinc. It has been char-acterized by elemental analyses, electronic absorption spectrum, lH NMR spectrum and cyclicvoltammetry. The thermodynamic properties of axial coordination reaction of ZnTPP have alsobeen investigated.