Journal of Structural Chemistry

, Volume 59, Issue 5, pp 1088–1094 | Cite as

A Density Functional Investigation of Geometrical and Electronic Structures, Charge Transfer, and Photoluminescent Property of a Zinc(II) Complex with 5-Amino-2-(1H-Benzoimidazol-2-yl)-Phenol

  • Y.-P. Tong
  • Y.-W. Lin
  • H. Liu


In this paper the results of DFT/TDDFT-based theoretical calculations of an electroluminescent zinc(II) chelate complex with 5-amino-2-(1H-benzoimidazol-2-yl)-phenol (HL), namely [ZnL2] (1), are presented. The molecular geometry, the orbital interaction between the L ligand and the Zn(II) center, and the effect of the substituted NH2 group on its absorption/emission property and colors are analyzed in detail. Moreover, the important Zn-ligand bonding property is analyzed by means of PDOS, OPDOS spectra, and the Mulliken population analysis scheme. It is the main ionic interaction between Zn(II) and the L ligand. Owing to the effect of the substituted NH2 group on its absorption/emission property and colors, it is quite probable that by introducing different substituted groups, a series of new OLED-relevant metal chelate complexes can be designed with their absorption/emission property and colors being tuned.


theoretical calculation electronic structure photoluminescence LLCT zinc(II) 


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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.School of Chemistry and Materials EngineeringHuizhou UniversityHuizhouP. R. China
  2. 2.Guangdong College and University Development Center for Green Chemical Engineering and Functional MaterialsHuizhou UniversityHuizhouP. R. China
  3. 3.School of Life ScienceHuizhou UniversityHuizhouP. R. China

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