期刊
JOURNAL OF LUMINESCENCE
卷 149, 期 -, 页码 61-68出版社
ELSEVIER
DOI: 10.1016/j.jlumin.2014.01.017
关键词
Bis(pyrimidine); Yellow emission; HOMO-LUMO; DFT
类别
资金
- South African Research Chairs Initiative of the Department of Science and Technology
- National Research Foundation of South Africa
- Rental Pool program of the National Laser Centre
- Cluster program of the University of the Free State
- SASOL
Two organic phosphors 5,5'-(4-pyridinylmethylene)bis[1,3-dimethyl-2,4,6-(1H,3H,5H)-pyrimidinetrione] (BP) and 5,5'-(4-nitrophenylmethylene)bis[1,3-dimethyl-2,4,6-(1H,3H,5H)-pyrimidinetrione] (BP-NO2) have been synthesized through a one pot reaction of N,N-dimethylbarbituric acid and pyridine aldehyde in acetonitrile at 80 degrees C. The synthesized phosphors were characterized by single-crystal X-ray crystallography, Fourier transform infrared spectroscopy, UV-vis spectroscopy, thermogravimetry analysis and photoluminescence (PL) spectroscopy. A broadband PL emission spectrum ranging from 400 to 800 nm was recorded from both phosphors. The BP showed a luminescence peak at ca. 560 nm (2.21 eV), while the BP-NO2 exhibited a peak at 590 nm (2.1 eV), which reflect pure yellow emissions. The optimized geometry of the phosphors has been studied with a quantum chemical approach using the density functional theory. The highest occupied and lowest unoccupied molecular orbitals are predicted from the calculations. (C) 2014 Elsevier B.V. All rights reserved.
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