Department of Physics, Govt Arts College, Tindivanam, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):575-81. doi: 10.1016/j.saa.2010.11.025. Epub 2010 Nov 26.
The FT-IR and FT-Raman spectra of 3-Bromo phenol (3-BP) molecule have been recorded using Bruker IFS 66V spectrometer in the range of 4000-100 cm(-1). The molecular geometry and vibrational frequencies in the ground state are calculated by using the ab initio Hartree-fock (HF) and DFT (B3LYP) methods with 6-31G (d, p) and 6-311G (d, p) basis sets. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The geometries and normal modes of vibrations obtained from ab initio HF and B3LYP calculations are in good agreement with the experimentally observed data. The differences between the observed and scaled wave number values of most of the fundamentals are very small in DFT than HF. The inductive effect of halogen atom in the molecule has also been investigated.
采用 Bruker IFS 66V 光谱仪在 4000-100 cm(-1) 范围内记录了 3-溴苯酚（3-BP）分子的 FT-IR 和 FT-Raman 光谱。通过使用从头算 Hartree-Fock（HF）和密度泛函理论（DFT）（B3LYP）方法，使用 6-31G（d，p）和 6-311G（d，p）基组，计算了分子在基态中的几何形状和振动频率。通过使用合适的比例因子对计算出的频率值进行缩放，以与观察值产生良好的一致性。利用记录的数据，进行了完整的振动分配，并对分子的观察到的基本带进行了分析。从头算 HF 和 B3LYP 计算得到的几何形状和振动模式与实验观察到的数据非常吻合。在 DFT 中，大多数基本振动的观察到的和缩放的波数值之间的差异比 HF 小。分子中卤素原子的诱导效应也进行了研究。
