کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1404638 1501920 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis, crystal structure and photoluminescence of 3-(1-benzotriazole)-4-methyl-coumarin
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Synthesis, crystal structure and photoluminescence of 3-(1-benzotriazole)-4-methyl-coumarin
چکیده انگلیسی

A novel coumarin derivative containing an electron-transporting moiety (benzotriazole), 3-(1-benzotriazole)-4-methyl-coumarin (BMC), was synthesized from starting substances, i.e. benzotriazole and 2-hydroxyacetophenone. The compound structure was verified by FT-IR, 1H NMR, element analysis and single crystal X-ray crystallography. Crystallographic data reveal a dihedral angle of 108° between the coumarin and benzotriazole rings, which is attributed to the spatial hindrance of a 4-positioned methyl group. The fluorescence and UV–vis absorption of BMC were discussed. The compound exhibits a strong UV emission peak at 385 nm under 360 nm excitation. The molecular structure of BMC was optimized using density functional theory (DFT) at B3LYP/6-31G(d) level, showing that the optimized geometric parameters are in good agreement with experimental data. In addition, the HOMO and LUMO levels of BMC were deduced.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 791, Issues 1–3, 19 June 2006, Pages 18–22
نویسندگان
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