Citation: Xiong Xianlian, Zhao Yanchao, Yang Bao, Huang Tinghong. Study on Synthesis, Structure, Theoretical Caleulations and Luminescent Properties of a Dinuclear Copper Complex with π-π Interaction[J]. Chemistry, ;2018, 81(7): 598-603. shu

Study on Synthesis, Structure, Theoretical Caleulations and Luminescent Properties of a Dinuclear Copper Complex with π-π Interaction

School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong 64300

Corresponding author: Huang Tinghong, hth_chem@126.com
Received Date: 1 January 2018
Accepted Date: 23 March 2018

Figures(7)

A copper(I) complex, [Cu₂(bpe)(2, 2'-bipyridine)₂(PCHO)₂] (BF₄)₂ (1) (PCHO=o-(diphenylphosphino)benzaldehyde, bpe=1, 2-bis(4-pyridyl)ethylene), has been synthesized and characterized by X-ray crystal structure analysis. The structural analysis shows that the complex consists of two crystallographically independent Cu(I) centers, each of which is four coordinate N3P, forming a distorted-tetrahedral geometry. And π…π stacking interactions lead to the formation of 1D π-chain and 2D π-stacking network. Density of states (DOS) and partial density of states (PDOS) studies indicate that the HOMOs are mainly dominated by the copper d-orbital with admixed PCHO and 2, 2'-bipyridine ligand character, while the LUMOs predominantly consist of the π-electron system of bpe. DFT calculation shows that the energy gap is 1.64eV. Complex 1 has a broad peak at 365nm, which is attributed to dπ-π^* absorption. Moreover, the copper (I) complex exhibits weak photoluminescence in acetonitrile solution (508nm), which can be attributed to the MLCT transition.
- Copper(I) complex,
- Crystal structure,
- DFT,
- Luminescent properties
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