Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin

被引：0
|
作者：
Y. Erdogdu
S. Saglam
Ö. Dereli
机构：
[1] Ahi Evran University,Department of Physics
[2] Gazi University,Department of Physics
[3] Necmettin Erbakan University,Department of Physics
[4] Meram,undefined
来源：
Optics and Spectroscopy | 2015年 / 119卷
关键词：
Coumarin; High Occupied Molecular Orbital; Lower Unoccupied Molecular Orbital; Natural Bond Orbital; Bromomethyl;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
An analysis of the results of the structural and spectroscopic studies of 7-Acetoxy-4-(bromomethyl) coumarin (7A4BMC) molecule were performed by FT-IR, FT-Raman, FT-NMR and quantum chemical calculations. The FT-IR and FT-Raman spectra of 7A4BMC were recorded in the 400–4000 and 50–3500 cm–1 region, respectively. The molecular conformations of 7A4BMC were computed at the B3LYP/6-311++G(d,p) level of theory. Molecular structure and spectral calculations were calculated by means of B3LYP with 6-311++G(d,p), cc-pVDZ and cc-pVTZ basis sets. The whole vibrational characteristics of the 7A4BMC molecule are given.
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页码：411 / 423
页数：12
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