| 两个Ni (Ⅱ)配位聚合物的合成、晶体结构和量子化学计算 |
| Syntheses, crystal structures, and quantum chemistry calculation of two Ni(Ⅱ) coordination polymers |
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| 摘要: 在水热条件下，通过混合Ni2+、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)(H2O)]n (1)和{[Ni(bib)3](ClO4)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: 配位聚合物 Ni (Ⅱ)配合物 晶体结构 量子化学计算 |
| 基金项目: 吉林省科技发展计划(No.JJKH20210541KJ)资助。 |
| Abstract: Two new coordination polymers, [Ni(Hpdc)(bib)(H2O)]n (1) and {[Ni(bib)3](ClO4)2}n (2), were prepared by mixing Ni2+, 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. |
| Keywords: coordination polymer nickel(Ⅱ) complex crystal structure quantum-chemical calculation |
| 投稿时间：2024-04-03 修订日期：2024-07-03 |
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| 李秀梅,黄艳菊,刘博,潘亚茹.两个Ni (Ⅱ)配位聚合物的合成、晶体结构和量子化学计算[J].无机化学学报,2024,40(10):2031-2039. |
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