title: Structural and spectral properties of a zinc(II) coordination polymer: a combined experimental and theoretical study.
abstract: A novel 1D zinc(II) coordination polymer [Zn(bbbm)Cl2]n (where bbbm=1,4-bis(N-benzimidazolyl)butane) was synthetized by ZnCl2 and bbbm ligand under hydrothermal conditions, and its structural and spectral properties were studied by both experimental and theoretical techniques. The center zinc(II) ion displays four-coordinated in a tetrahedral geometry by two chloride anions and two N atoms of distinct bbbm ligands. Adjacent chains are further connected into a 2D layer structure through π-π stacking interactions. Vibrational frequencies of [Zn(bbbm)Cl2]n have been calculated using DFT/B3LYP/TZVP method, and well reproduced IR data. Furthermore, the vertical excitation energies from time-dependent DFT calculation confirmed that the fluorescent peaks at 385nm and 450nm could respectively be assigned to the π→π(*) transition within the bbbm ligands and π→n transition from chloride anion to bbbm ligand.
authors.affiliation: College of Chemical Engineering, Hebei United University, Tangshan, Hebei 063009, China.
authors.forename: Jin-Ming
authors.initials: JM
authors.lastname: Hao
authors.affiliation: College of Chemical Engineering, Hebei United University, Tangshan, Hebei 063009, China. Electronic address: gyli@heuu.edu.cn.
authors.forename: Guang-Yue
authors.initials: GY
authors.lastname: Li
authors.affiliation: College of Chemical Engineering, Hebei United University, Tangshan, Hebei 063009, China.
authors.forename: Yue-Hua
authors.initials: YH
authors.lastname: Li
authors.affiliation: College of Chemical Engineering, Hebei United University, Tangshan, Hebei 063009, China.
authors.forename: Guang Hua
authors.initials: GH
authors.lastname: Cui
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005453:Fluorescence; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry*
chemical_list: D001562:Benzimidazoles; D056831:Coordination Complexes; D011108:Polymers; C031000:benzimidazole; D015032:Zinc
keywords: Benzimidazole; Coordination polymer; Crystal structure; Fluorescence; TDDFT