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.CCDC:2343794,1;2343798,2.
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