Sundaraganesan N, Anand B, Dominic Joshua B
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Dec;65(5):1053-62. doi: 10.1016/j.saa.2006.01.041. Epub 2006 May 23.
The FTIR and FT-Raman spectra of 2,4-dichloro-6-nitrophenol (2,4-DC6NP) has been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of (2,4-DC6NP) were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311+G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values 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.
已分别在4000 - 400 cm⁻¹和3500 - 100 cm⁻¹区域记录了2,4 - 二氯 - 6 - 硝基苯酚（2,4 - DC6NP）的傅里叶变换红外光谱（FTIR）和傅里叶变换拉曼光谱（FT - Raman）。通过从头算和密度泛函理论（DFT）方法，使用6 - 31G(d,p)和6 - 311 + G(d,p)基组，在势能面完全弛豫的情况下获得了（2,4 - DC6NP）振动带的优化几何结构、频率和强度。计算了简谐振动频率，并将缩放值与实验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一致。
