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.

引用

页码：411 / 423

页数：12

共 13 条

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