Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives  

作　　者：李靖 周平平 刘振 李江涛 

机构地区：[1]College of Chemistry and Chemical Engineering, The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, Xi'an University [2]College of Sciences, Agricultural University of Hebei

出　　处：《Chinese Journal of Structural Chemistry》2015年第3期319-323,共5页结构化学（英文）

基　　金：supported by grants from the Industrial Research Project of Science and Technology Department of Shaanxi Province(No.2013K09-25)

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 PI with a = 6.9943（4）, b = 8.1360（4）, c = 23.9274（14） A, a -- 87.692（4）, β = 88.940（5）, ）, = 85.223（4）°, V= 1355.62（13） ,A3, 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.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 PI with a = 6.9943（4）, b = 8.1360（4）, c = 23.9274（14） A, a -- 87.692（4）, β = 88.940（5）, ）, = 85.223（4）°, V= 1355.62（13） ,A3, 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.

关 键 词：dihydropyran  crystallography  UV-vis  fluorescence  DFT 

分 类 号：O626[理学—有机化学]