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

被引：3
|
作者：
Erdogdu, Y. [1 ]
Saglam, S. [2 ]
Dereli, O. [3 ]
机构：
[1] Ahi Evran Univ, Dept Phys, TR-40040 Kirsehir, Turkey
[2] Gazi Univ, Dept Phys, TR-06100 Ankara, Turkey
[3] Necmettin Erbakan Univ, Dept Phys, TR-42090 Meram, Konya, Turkey
来源：
OPTICS AND SPECTROSCOPY | 2015年 / 119卷 / 03期
关键词：
BOND ORBITAL ANALYSIS; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; AB-INITIO; ASSIGNMENTS; NBO;
D O I：
10.1134/S0030400X15090076
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
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
收藏
页码：411 / 423
页数：13
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