一种5-硝基-1,10-邻菲罗啉构筑的碘化铅配位聚合物的晶体结构及理论计算（英文）  

Crystal structure and theoretical study of one lead(Ⅱ) iodide coordination polymer based on 5-nitro-phenanthroline

作　　者：吴艳玲 李浩宏 庄凰龙 郑林禄 陈之荣 WU Yan-ling;LI Hao-hong;ZHUANG Huang-long;ZHENG Lin-lu;CHEN Zhi-rong(Department of Chemistry,Ningde Normal university,Ningde 352100,China;College of Chemistry,Fuzhou University,Fuzhou 350116,China)

机构地区：[1]宁德师范学院化学与材料学院,福建宁德352100 [2]福州大学化学学院,福建福州350116

出　　处：《化学研究与应用》2018年第9期1409-1415,共7页Chemical Research and Application

基　　金：福建省自然科学基金(2016J01692);宁德师范学院校级项目(2013F04);国家自然科学基金(21271043)资助

摘　　要：通过溶液挥发法合成了有机-无机杂化配位聚合物1[(5-Nitro-phen) PbI2]n(phen=phenanthroline),采用X-射线单晶衍射方法确定了其晶体结构,并用元素分析、红外和紫外等手段进行了表征。该化合物属于正交晶系,Pnma空间群,a=8. 5501 (19),b=21. 789 (7),c=17. 964 (6),V=3346. 7 (17)3,Z=8,C_(12)H_7I_2N_3O_2Pb,Mr=686. 21,Dc=2. 724 g·cm^3,F(000)=2432,μ=13. 775 mm^(-1),最终偏离因子R=0. 0327,wR=0. 0993。化合物1由PbI_4N_2八面体通过共棱和共顶点形成了一条扭曲1-D双链结构,相邻的双链通过π–π堆积和氢键作用形成3-D超分子网络结构(CCDC:771383)。值得一提的是碘离子浓度较低时能得到更高维度的同分异构体,量子化学计算表明,2-D的异构体由于硝基σ反键态处在较低能级因而具有更好的迁移率。A new organic-inorganic hybrid coordination polymer[(5-Nitro-phen)PbI 2]n(1)(phen=phenanthroline)has been synthesized by the solvent method and structurally determined by X-ray diffraction method,and then characterized by elemental analysis,IR and UV/Vis.It crystallizes in orthorhombic system,space group P nma with unit cell parameters:a=8.5501(19),b=21.789(7),c=17.964(6),V=3346.7(17)3,Z=8,C 12 H 7I 2N 3O 2Pb,M r=686.21,D c=2.724 g·cm 3,F(000)=2432,μ(Mo Kα)=13.775 mm-1,the final R=0.0327 and w R=0.0993.1exhibits a 1-D double chain arrangement constructed from edge-and vertex-sharing of PbI 4N 2 octahedra,andπ–πinteractions and hydrogen bonds among neighboring 1-D chains contribute to the formation of a 3-D supramolecular network(CCDC:771383).Its adsorption spectrum and electronic structure were also discussed.It’s interesting that the lower iodine ion concentration will lead to higher structural dimension,and the better mobility of 2-D isomer is contributed to the lower energy level position ofσantibonding states in-NO 2 groups.

关 键 词：碘化铅 晶体结构 配位聚合物 5-硝基-1 10-邻菲罗啉 

分 类 号：O641.4[理学—物理化学]