Vibrational spectroscopic studies and DFT calculations of 4-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide

被引：50

作者：

Ushakumari, L. ^{[1
]}

Varghese, Hema Tresa ^{[2
]}

Panicker, C. Yohannan ^{[1
]}

Ertan, Tugba ^{[3
]}

Yidiz, Ilkay ^{[3
]}

机构：

[1] TKM Coll Arts & Sci, Dept Phys, Kollam 691005, Kerala, India

[2] Fatima Mata Natl Coll, Dept Phys, Kollam 691001, Kerala, India

[3] Ankara Univ, Fac Pharm, Dept Pharmaceut Chem, TR-06100 Ankara, Turkey

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2008年 / 39卷 / 12期

关键词：

benzamide; FT-IR spectra; FT-Raman spectra; DFT calculations;

D O I：

10.1002/jrs.2047

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Fourier transform infrared (FT-IR) and FT-Raman spectra of 4-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide were recorded and analyzed. The vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using the Gaussian03 set of quantum chemistry codes. The red-shift of the NH-stretching wavenumber in the infrared (IR) spectrum from the computed wavenumber indicates the weakening of the NH bond resulting in proton transfer to the neighboring oxygen atom. The simultaneous IR and Raman activation of the C=O-stretching mode gives the charge transfer interaction through a pi-conjugated path. Copyright (C) 2008 John Wiley & Sons, Ltd.

引用

页码：1832 / 1839

页数：8

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