Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives

被引：12
|
作者：
Li Jing [1 ]
Zhou Ping-Ping [2 ]
Liu Zhen [1 ]
Li Jiang-Tao [1 ]
机构：
[1] Xian Univ, Coll Chem & Chem Engn, Key Lab Surface Engn & Remfg Shaanxi Prov, Xian 710065, Peoples R China
[2] Agr Univ Hebei, Coll Sci, Baoding 071001, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2015年 / 34卷 / 03期
关键词：
dihydropyran; crystallography; UV-vis; fluorescence; DFT;
D O I：
10.14102/j.cnki.0254-5861.2011-0525
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
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 P (1) over bar with a = 6.9943(4), b = 8.1360(4), c = 23.9274(14) angstrom, alpha = 87.692(4), beta = 88.940(5), gamma = 85.223(4)degrees, V = 1355.62(13) angstrom(3), Z = 2, F(000) = 520, D-c = 1.199 Mg/m(3), M-r = 489.24 and mu = 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/6-31 G(d) level.
引用
收藏
页码：319 / 323
页数：5
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