Citation: GAO Yi-Fen, ZHUANG Gui-Lin, BAI Jia-Qi, ZHONG Xing, WANG Jian-Guo. Temperature-Dependent Conductivity, Luminescence and Theoretical Calculations of a Novel Zn(II)-Based Metal-Organic Framework[J]. Acta Physico-Chimica Sinica, ;2017, 33(1): 242-248. doi: 10.3866/PKU.WHXB201610103 shu

Temperature-Dependent Conductivity, Luminescence and Theoretical Calculations of a Novel Zn(II)-Based Metal-Organic Framework

College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China

Received Date: 1 July 2016
Revised Date: 10 October 2016

Fund Project: The project was supported by the National Key Basic Research Program of China (973) (2013CB733501) and National Natural Science Foundation of China (21176221, 21136001, 21671172, 21306169, 91334013).

Anovel four-fold interpenetrating metal-organic framework (MOF) (1) was obtained following reaction between Zn²⁺ and benzene-1,3,5-tribenzoate (H₃BTB). Single crystal analysis demonstrated that the framework featured a three-dimensional (10, 3) net anionic framework with dimethyl formamide (DMF) and H₂NMe₂⁺ encapsulated in channels along the b axis. Alternating current impedance measurements revealed an unusual temperature-dependent conductance. As the temperature was increased from 20℃ the conductance value increased from 0.36×10^-6 S·cm^-1 to a maximum value of 2.24×10^-5 S·cm^-1 at 160℃, and then began to decrease. A combination of molecular dynamics (MD) simulations and dielectric property measurements demonstrated that this conductance behavior could be attributed to the synergic effect of the enhanced mobility of the H₂NMe₂⁺ cation and removal of DMF as the temperature was increased. Furthermore, the transporting energy barrier was determined to be 0.20 eV, which confirmed that the conductance was caused by proton conductivity. This work indicated that the confinement of H₂NMe₂⁺ within the pores of MOFs is a promising method to induce electrical conductivity. Interestingly, the emission peak of 1 was blue-shifted when compared with that of H₃BTB. Density functional theory (DFT) calculations revealed that this phenomenon was caused by the disruption of delocalized π-bonds within the BTB^3- ligand in 1.
- MOFs,
- Density functional theory calculation,
- Conductivity,
- Luminescence
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