Department of Chemistry, Pachaiyappa's College, Chennai 600 030, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Feb;75(2):567-73. doi: 10.1016/j.saa.2009.11.018. Epub 2009 Nov 18.
The FTIR and FT Raman spectra of 3'-chloropropiophenone and 3'-nitropropiophenone have been recorded in the regions 4000-400 and 3500-100 cm(-1) respectively. The optimized geometry, frequency and intensity of the vibrational bands of 3'-chloropropiophenone and 3'-nitropropiophenone 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 simulated spectrograms.
3'-氯丙酰苯和 3'-硝基丙酰苯的 FTIR 和 FT Raman 光谱分别在 4000-400 和 3500-100 cm(-1) 区域记录。通过从头算和 DFT 理论水平，在势能表面上进行完全弛豫，使用 6-31G(d,p)基组，获得了 3'-氯丙酰苯和 3'-硝基丙酰苯的优化几何形状、频率和振动带的强度。借助理论谐波频率分析提出了完整的振动分配。计算的谐波振动频率与实验的 FTIR 和 FT Raman 光谱进行了比较。观察到的和计算出的频率吻合得很好。实验光谱也与理论构建的模拟光谱图令人满意地吻合。
