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

页码：411 / 423

页数：13

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