Krishnakumar V, Mathammal R, Muthunatesan S
Department of Physics, Periyar University, Salem 636011, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Jun;70(1):210-6. doi: 10.1016/j.saa.2007.06.040. Epub 2007 Jul 28.
This work deals with the vibrational spectroscopy of 1-naphthyl acetic acid. The molecular vibrations of 1-naphthyl acetic acid (NAA) is investigated in polycrystalline sample, at room temperature, by Fourier transform infrared (FT-IR) and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of NAA. On the basis of B3LYP/6-311+G** method and basis set combinations, a normal mode analysis was performed to assign the various fundamental frequencies according to the total energy distribution (TED). Simulation of infrared and Raman spectra, utilizing the results of these calculations led to excellent overall agreement with observed spectral patterns by refinement of scale factors.
这项工作涉及1-萘乙酸的振动光谱。在室温下，通过傅里叶变换红外（FT-IR）和傅里叶变换拉曼光谱对多晶样品中的1-萘乙酸（NAA）的分子振动进行了研究。同时，使用从头算和各种密度泛函（DFT）方法来确定NAA的几何、能量和振动特性。基于B3LYP/6-311+G**方法和基组组合，进行了正则模式分析，以根据总能量分布（TED）分配各种基频。利用这些计算结果对红外和拉曼光谱进行模拟，通过比例因子的优化，得到了与观察到的光谱模式非常吻合的结果。
