华中师范大学学报（自然科学版）2021，Vol.55Issue(2)：221-230,10.DOI:10.19603/j.cnki.1000-1190.2021.02.009
一种含多苯并咪唑配体的单核Zn(Ⅱ)配合物的合成、Hirshfeld表面分析和量化计算研究(英文)
A Zinc(Ⅱ)coordination complex containing multi-benzimidazole ligand:synthesis,characterization and theoretical research
摘要
Abstract
One new multi-benzimidazole(bzim)zinc(Ⅱ)coordination compound,[Zn(NTB)Cl]2·(ZnCl4)·4(CH3OH)(1)(NTB= Tris(2-benzimidazolylmethyl)amine),has been synthesized and characterized by infrared absorption spectroscopy,elemental analysis and X-ray diffraction.Compound(1)was crystallized in the triclinic P-1 space group with a= 1.3874(2)nm,b = 1.4095(1)nm,c = 1.6214(2)nm;α= 86.440(3)°,β= 87.296(2)y = 70.699(3)°,V = 2.9855(6)nm3;μ = 1.520 mm-1,ρc =1.504 mg·m-3,F(000)= 1384,R1=0.0777,and wR2 = 0.2068 for 9 770 observed reflections(Ⅰ＞2σ(Ⅰ)).Two[Zn(NTB)Cl]+cationic units,one(ZnCl4)2-anionic unit and four methanol solvent molecules are existing in its asymmetric unit.The component ions are linked by N—H…O,N—H…Cl,O—H…Cl,C—H…π and π…πinteractions into a complex three-dimensional network.A quantitative analysis of the intermolecular interactions in crystal(1)were analyzed by using Hirshfeld surface and fingerprint plot,indicating that the strong spikes are mainly ascribed to H…O and H…Cl interactions.The electronic structure was theoretically calculated at the DFT(RB3LYP)/6-31G+(d,p)level for one discrete[Zn(NTB)Cl]+unit.Frontier molecular orbital analysis shows that the less delocalization between these BD orbits of CH2 group and BD * orbits of benzimidazole group may be facilitating for the formation of the △ and Λ configurations for the NTB ligand.The mulliken charge analysis shows that the three nitrogen-bonded hydrogen atoms(H3/H5/H7)in the[Zn(NTB)Cl]+units possesses higher positive charges(about 0.28 a.u.)which can facilitate the formation of N—H…X interactions.关键词
多苯并咪唑/Zn(Ⅱ)金属配合物/晶体结构/Hirshfeld表面分析/DFTKey words
multi-benzimidazole/Zinc(Ⅱ)coordination compound/crystal structure/Hirshfeld surface/DFT分类
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周红斌,李骥,肖凤萍,孟祥高..一种含多苯并咪唑配体的单核Zn(Ⅱ)配合物的合成、Hirshfeld表面分析和量化计算研究(英文)[J].华中师范大学学报（自然科学版）,2021,55(2):221-230,10.基金项目
中央高校基本科研业务费资助项目(CCNU18QN010). （CCNU18QN010）
