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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Vibrational assignment of the normal modes of 2-phenyl-4-(4-methoxy benzylidene)-2-oxazolin-5-one via FTIR and Raman spectra, and ab inito calculations
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Vibrational assignment of the normal modes of 2-phenyl-4-(4-methoxy benzylidene)-2-oxazolin-5-one via FTIR and Raman spectra, and ab inito calculations

机译：通过FTIR和拉曼光谱以及从头算计算对2-苯基-4-（4-甲氧基亚苄基）-2-恶唑啉-5-one的正常振型进行振动分配

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Raman and FTIR spectra of 2-phenyl-4-(4-methoxy benzylidene)-2-oxazolin-5-one were recorded in the regions, 100-3300 and 400-4000 cm(-1), respectively. Vibrational frequencies and intensities of the fundamental modes of this hetrocyclic organic molecule were computed using ab initio as well as AM1 semiempirical molecular orbital methods. Ab initio calculations were carried out with basis set up to RHF/6-311G. Conformational studies regarding the effect of moving the methoxy group in the 2-phenyl-4-(4-methoxy benzylidene)-2-oxazolin-5-one molecule to a different position on the ring was also carried out. Observed vibrational wavenumbers were found to be mostly consistent with ab initio values. The most intense mode of vibration observed at 1250cm(-1) in Raman spectra, also observed as a strong band in FTIR, was assigned as C-O stretching vibration in the methoxy group. Asymmetric stretching vibrations between C=C and C=N bonds was predicted as most intense mode by our ab initio calculation. (c) 2006 Elsevier B.V. All rights reserved.
机译：在100-3300和400-4000 cm（-1）区域分别记录了2-苯基-4-（4-甲氧基亚苄基）-2-恶唑啉-5-one的拉曼光谱和FTIR光谱。使用从头算以及AM1半经验分子轨道方法，计算了这种杂环有机分子的振动频率和基本模式的强度。从头计算以RHF / 6-311G为基础进行。还进行了关于将2-苯基-4-（4-甲氧基亚苄基）-2-恶唑啉-5-酮分子中的甲氧基移动到环上不同位置的影响的构象研究。发现观察到的振动波数基本上与从头算值一致。在拉曼光谱中在1250cm（-1）处观察到的最强烈的振动模式，也是在FTIR中观察到的强带，被指定为甲氧基中的C-O拉伸振动。通过我们的从头算，C = C和C = N键之间的不对称拉伸振动被预测为最强烈的模式。 （c）2006 Elsevier B.V.保留所有权利。

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