Synthesis,Structure and Fluorescence Study of 3-Bromo-7-methyloxy-4-methylcoumarin

• 作者: FU Jia-Jun LIU Peng LIU Xiao-Dong LIU Zhuo WANG Ying YE Cai-Chao
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 甲基香豆素 晶体结构 荧光光谱 合成 X-射线单晶衍射 标题化合物 香豆素衍生物 核磁共振氢谱
• 年，卷（期）: 2012,（4）
• 页码范围: 485-490
• 页数: 6页
• 分类号: O614.121|TQ655
• 语种: 英文

摘要

Coumarin derivative 3-bromo-7-methyloxy-4-methylcoumarin(C11H9BrO3) was synthesized and characterized by FT-IR,1H NMR spectra,and thermal analysis.The crystal structure was determined by X-ray single-crystal diffraction.The title compound crystallizes in the mono-clinic system,space group P21/n,with a = 7.770(16),b = 12.501(3),c = 10.627(2),β = 98.46(3)°,Mr = 269.09,V = 1021.0(4) 3,Z = 4,Dc = 1.751 g/cm3,μ = 4.008 mm-1,F(000) = 536,R = 0.0650 and wR = 0.1463.The optimization of the title compound was obtained by quantum chemical method at the SVWN5/6-31G** level.In the structure,the measured angles of the crystal structure are similar to those calculated,while the measured bond lengths are shorter than the calculated values due to the crystal field which functions to the molecule.The title compound also shows good fluorescent behaviors and good linear relationship with the equal concentration gradient in methanol.