Gunasekaran S, Seshadri S, Muthu S, Kumaresan S, Arunbalaji R
Department of Physics, Pachaiyappa's college, Chennai 600030, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Aug;70(3):550-6. doi: 10.1016/j.saa.2007.07.050. Epub 2007 Aug 6.
The FTIR and FT Raman spectra of p-anisaldehyde has been recorded in the regions 4,000-400 and 3,500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of p-anisaldehyde were obtained by ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.
对甲氧基苯甲醛的傅里叶变换红外光谱（FTIR）和傅里叶变换拉曼光谱（FT Raman）分别在4000 - 400 cm⁻¹和3500 - 100 cm⁻¹区域进行了记录。使用6 - 31G(d,p)基组，通过从头算和密度泛函理论（DFT）水平在势能面上进行完全弛豫，获得了对甲氧基苯甲醛振动带的优化几何结构、频率和强度。借助理论谐波频率分析提出了完整的振动归属。将计算得到的谐波振动频率与实验FTIR和FT Raman光谱进行了比较。发现观测频率与计算频率吻合良好。实验光谱与理论构建的棒状光谱图也令人满意地相符。
