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 shu

Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives

a.
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.
b. College of Sciences, Agricultural University of Hebei, Baoding 071001, China

Corresponding author: LI Jiang-Tao,
Received Date: 28 September 2014
Available Online: 19 December 2014
Fund Project:

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, D_c=1.199 Mg/m³, M_r=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.
- dihydropyran,
- crystallography,
- UV-vis,
- fluorescence,
- DFT
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