Synthesis,Characterization and DFT Calculation of a New Silver(I) Iodid Templated by Conjugated Cation:(ipq)_4Ag_4I_8

作     者：XIAO Guang-Can 

作者机构：Center of Analysis and Measurement Fuzhou University Fuzhou Fujian 350002 China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2006年第25卷第9期

页      面：1148-1153页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

主　　题：coordination polymers template synthesis iodide quaternary ammonium 

摘      要：A silver iodide, （ipq）4Ag418 1, has been synthesized in the presence of ipq （ipq = N-（isopentyl）-quinolinium） acting as a structure-directing reagent （SDA）. Compound 1 crystallizes in the triclinic system, space group PT, with a = 9.850（2）, b = 11.564（2）, c = 16.111（3） ,A ,α = 104.64（3）, β = 105.73（3）, γ = 94.37（3）o, V= 1688.3（7） A^3, Z = 2, D,= 2.205 g/cm^3, F（000） = 1042, C28H33Ag2l4N2, Mr= 1120.90, μ（MoKa） = 4.836 mm^-1, the final R = 0.0363 and wR = 0.0761 for 5465 observed reflections with 1 〉 2σ（I）. 1 consists of uncoordinated structure-directing molecule and inorganic moiety tuned by organic SDA. Tetrameric Ag4I8^4- anion in 1 is composed of edgesharing AgI4 tetrahedra and AgI3 planar triangles. Electrostatic interaction between organic counter cations and inorgan!c moieties is present and contributes to the crystal packing. 1 was further characterized with IR, UV-Vis, elemental analysis and cyclic voltammetry. Based on the crystal structure data, quantum chemical calculation with DFr method was used to reveal the electronic structure and optical property of 1.