杂化化合物(C_(7)H_(11)N_(2))_(2)[CdCl_(4)]·0.5H_(2)O的晶体结构、光谱表征和光学性质

Crystal Structure, Spectroscopic Characterization, and Optical Properties of the Hybrid Compound(C_(7)H_(11)N_(2))_(2)[CdCl_(4)]·0.5H_(2)O

开发了标题化合物(C_(7)H_(11)N_(2))_(2)[CdCl_(4)]·0.5H_(2)O(C_(7)H_(11)N_(2)=4-(二甲基氨基)吡啶鎓)的制备程序,并得到良好的收率和纯度。Cd离子在略微扭曲的四面体环境中与4个氯离子配位。晶体排列显示出层状结构,有机层和无机层交替排列,平行于(001)平面,位于x=n+1/2(n∈Z)。在晶体中,有机层和无机层通过C—H…Cl、C—H…O、N—H…Cl和N—H…O氢键相互作用连接。Hirshfeld表面分析和结构的指纹图表明分子堆积受氢键和π堆积的控制。UV-Vis漫反射光谱使我们能够用Tauc外推法确定具有半导体特性的3.596 eV的直接带隙。观察到的在562 nm处具有最大值的光致发光带归属于4-(二甲基氨基)吡啶鎓阳离子中的激发π-π*态。

A preparation procedure for the title compound(C_(7)H_(11)N_(2))_(2)[CdCl_(4)]·0.5H_(2)O(C_(7)H_(11)N_(2)=4-(dimethylamino)pyridinium)was developed and gave good yields and purity.The Cd(Ⅱ)ion is coordinated in a slightly distorted tetrahedral environment by four chlorides.The crystal arrangement shows a layered structure with alternating organic and inorganic layers parallel to the(001)plane and located at x=n+1/2(n∈Z).In the crystal,the organic and inorganiclayers are linked by C—H…Cl,C—H…O,N—H…Cl and N—H…O hydrogen bonding interactions.Hirshfeld surface analysis and fingerprint plots of the structure reveal that molecular packing is governed by hydrogen bonds andπ-stacking.The UV-Vis diffuse reflectance spectrum allowed us to determine a direct band gap of3.596 eV with a semiconducting character,using the Tauc-extrapolation method.The observed photoluminescence band with a maximum at 562 nm is assigned to excitedπ-π*states in the 4-(dimethylamino)pyridinium cation.CCDC:2136319.