Citation:
LI Jing, ZHOU Ping-Ping, LIU Zhen, LI Jiang-Tao. Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives[J]. Chinese Journal of Structural Chemistry,
2015, 34(3): 319-323.
doi:
10.14102/j.cnki.0254-5861.2011-0525
Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives
摘要:
Two novel dihydropyran compounds (1 and 2) containing a triphenylamine group were synthesized and characterized. The structure of compound 2 was verified by single-crystal X-ray crystallography. It crystallizes in triclinic, space group P1 with a=6.9943(4), b=8.1360(4), c=23.9274(14)Å, α=87.692(4), β=88.940(5), γ=85.223(4)°, V=1355.62(13)Å3, Z=2, F(000)=520, Dc=1.199 Mg/m3, Mr=489.24 and μ=0.075 mm-1. The UV-vis absorption and fluorescence of the two compounds were discussed. The two compounds exhibited strong blue emissions under ultraviolet light excitation. The molecular structure and HOMO and LUMO levels of compound 2 were calculated by density functional theory (DFT) at the B3LYP/6-31G(d) level.
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关键词:
- dihydropyran
- / crystallography
- / UV-vis
- / fluorescence
- / DFT
English
Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives
Abstract:
Two novel dihydropyran compounds (1 and 2) containing a triphenylamine group were synthesized and characterized. The structure of compound 2 was verified by single-crystal X-ray crystallography. It crystallizes in triclinic, space group P1 with a=6.9943(4), b=8.1360(4), c=23.9274(14)Å, α=87.692(4), β=88.940(5), γ=85.223(4)°, V=1355.62(13)Å3, Z=2, F(000)=520, Dc=1.199 Mg/m3, Mr=489.24 and μ=0.075 mm-1. The UV-vis absorption and fluorescence of the two compounds were discussed. The two compounds exhibited strong blue emissions under ultraviolet light excitation. The molecular structure and HOMO and LUMO levels of compound 2 were calculated by density functional theory (DFT) at the B3LYP/6-31G(d) level.
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Key words:
- dihydropyran
- / crystallography
- / UV-vis
- / fluorescence
- / DFT
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