1. Structural and spectral properties of a zinc(II) coordination polymer: a combined experimental and theoretical study.
- Author
-
Hao JM, Li GY, Li YH, and Cui GH
- Subjects
- Crystallography, X-Ray, Fluorescence, Models, Molecular, Benzimidazoles chemistry, Coordination Complexes chemistry, Polymers chemistry, Zinc chemistry
- 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., (Copyright © 2014 Elsevier B.V. All rights reserved.) more...
- Published
- 2014
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