Syntheses,crystal structures,and quantum chemistry calculation of two Ni(Ⅱ)coordination polymers  

两个Ni(Ⅱ)配位聚合物的合成、晶体结构和量子化学计算

作　　者：LI Xiumei HUANG Yanju LIU Bo PAN Yaru 李秀梅;黄艳菊;刘博;潘亚茹(通化师范学院化学学院,通化134002;吉林师范大学化学学院,四平136000)

机构地区：[1]Faculty of Chemistry,Tonghua Normal University,Tonghua,Jilin 134002,China [2]Faculty of Chemistry,Jilin Normal University,Siping,Jilin 136000,China

出　　处：《无机化学学报》2024年第10期2031-2039,共9页Chinese Journal of Inorganic Chemistry

基　　金：吉林省科技发展计划(No.JJKH20210541KJ)资助。

摘　　要：Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.在水热条件下,通过混合Ni^(2+)、3,5⁃吡唑二甲酸(H3pdc)/对硝基苯甲酸和1,4⁃双(咪唑基⁃1⁃基)丁烷(bib)分别制备了2种新的配位聚合物:[Ni(Hpdc)(bib)(H_(2)O)]n(1)和{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2)。X射线晶体学测试表明,配合物1是由六配位的Ni(Ⅱ)中心、bib和Hpdc2-配体构筑的二维网;配合物2是由Ni(Ⅱ)和bib配体构筑的二维网。此外,利用Gaussian 16和VASP程序构建的PBE0/LANL2DZ方法,对从配合物1的晶体结构中提取的“分子片段”进行了量子化学计算。

关 键 词：coordination polymer nickel(Ⅱ)complex crystal structure quantum⁃chemical calculation 

分 类 号：O614.813[理学—无机化学]