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⁃ylmeth...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.展开更多
A new complex with binuclear nickel(Ⅱ) complex [Ni2(bbimp)(CH3CH2OH)2Cl2]Cl· 4H2O (bbimp=2,6 bis[bis(2 benzimidazolylmethyl)]aminomethyl 4 methylpheno)(o)had been synthesized and characterized by elementary anal...A new complex with binuclear nickel(Ⅱ) complex [Ni2(bbimp)(CH3CH2OH)2Cl2]Cl· 4H2O (bbimp=2,6 bis[bis(2 benzimidazolylmethyl)]aminomethyl 4 methylpheno)(o)had been synthesized and characterized by elementary analysis, IR and UV. The molecular structure of the title complex was determined by X ray single crystal diffraction method. The crystal is monoclinic, space group P21/n with a=20.803(2)? , b=30.708(3)? , c=20.959(2)? , β =105.776(2)° , Z=8, V=12885(2)? 3, Dx=1.132Mg· m- 3, μ =0.755mm- 1, F(000)=4592, R1=0.1267, S=1.376. It was showed that the nickel? cation is the central ion of a distorted octahedral coordination with two N belonging to benzimidazole, a bridging phenolate O, a N of tertiary amine, a Cl anion, and an O of an ethanol molecule. Two nickel? cations in a molecular structure had the same coordinated environment. CCDC: 197601.展开更多
文摘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.
文摘A new complex with binuclear nickel(Ⅱ) complex [Ni2(bbimp)(CH3CH2OH)2Cl2]Cl· 4H2O (bbimp=2,6 bis[bis(2 benzimidazolylmethyl)]aminomethyl 4 methylpheno)(o)had been synthesized and characterized by elementary analysis, IR and UV. The molecular structure of the title complex was determined by X ray single crystal diffraction method. The crystal is monoclinic, space group P21/n with a=20.803(2)? , b=30.708(3)? , c=20.959(2)? , β =105.776(2)° , Z=8, V=12885(2)? 3, Dx=1.132Mg· m- 3, μ =0.755mm- 1, F(000)=4592, R1=0.1267, S=1.376. It was showed that the nickel? cation is the central ion of a distorted octahedral coordination with two N belonging to benzimidazole, a bridging phenolate O, a N of tertiary amine, a Cl anion, and an O of an ethanol molecule. Two nickel? cations in a molecular structure had the same coordinated environment. CCDC: 197601.
