Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives
李靖;周平平;刘振;李江涛
1. 西安文理学院
2. 河北农业大学
Crystal Structure,Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives
LI Jing;ZHOU Ping-Ping;LIU Zhen;LI Jiang-Tao
a College of Chemistry and Chemical Engineering, The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, Xi'an University, Xi’an 710065, China
b College of Sciences, Agricultural University of Hebei, Baoding 071001, China
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 P 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)º, 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.
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 P 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)º, 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.
基金资助:This work was supported by grants from the Industrial Research Project of Science
and Technology Department of Shaanxi Province (No. 2013K09-25)
通讯作者:
李江涛
E-mail: lijiangtao-968@xawl.edu.cn
引用本文:
李靖;周平平;刘振;李江涛. Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives[J]. 结构化学, 2015, 34(3): 319-323.
LI Jing;ZHOU Ping-Ping;LIU Zhen;LI Jiang-Tao. Crystal Structure,Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2015, 34(3): 319-323.
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