Crystal Structure, Photoluminescent, and Theoretical Studies of 3-Acetyl-8-methoxy-coumarin

• 作者: LI Jing LI Xiang-Gao WANG Shi-Rong
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 甲氧基香豆素 晶体结构 乙酰基 光致发光 可见吸收光谱 密度泛函理论 LUMO能级 AMC
• 年，卷（期）: 2012,（7）
• 页码范围: 1003-1007
• 页数: 5页
• 分类号: O614.121|TQ461
• 语种: 英文

摘要

The structure of 3-acetyl-8-methoxy-coumarin （AMC） was verified by single-crystal X-ray crystallography. It crystallizes in monoclinic, space group C2/c with a=15.073（3）, b=13.068（3）, c=11.549（2）, β=119.92（3）o, V=1971.7（7）3 , Z=8, F（000）=912, D c=1.470 Mg/m3 , Mr=218.20, μ=0.111 mm-1 , the final R=0.0340 and wR=0.0968 for 1446 observed reflections with I 〉 2σ（I）. The UV-vis absorption and fluorescence of AMC were discussed. The compound exhibits strong blue emission under ultraviolet light excitation. The molecular structure of AMC was optimized using density functional theory （DFT） at the B3LYP/6-31G（d） level, showing that the optimized geometer parameters are in good agreement with the experiment data. In addition, the HOMO and LUMO levels of AMC were deduced.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	LI Jing		1	0	0.0	0.0
2	LI Xiang-Gao		1	0	0.0	0.0
3	WANG Shi-Rong		1	0	0.0	0.0