Department of Physics, Bharathidasan Government College for Women, Puducherry, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb;86:449-55. doi: 10.1016/j.saa.2011.10.066. Epub 2011 Nov 7.
The FT-IR and FT-Raman spectra of the compound 1,2-dibromobenzene have been recorded in the region 4000-100cm(-1). The vibrational analysis has been made using HF and DFT (B3LYP and LSDA) level of theory by employing 6-31 +G (d, p) and 6-311 ++G (d, p) basis sets. Optimized geometrical parameters have been calculated, interpreted and compared with the reported experimental values of some halogen-substituted benzene. The experimental geometrical parameters show satisfactory agreement with the theoretical prediction of HF and DFT. The geometrical structure of the compound is fractured by the substitutions of couple of Br in the ring. From the vibrational assignments it is observed that, the vibrational pattern of the fundamental modes is realigned slightly with respect to the substitutions. The simulated FT-IR and FT-Raman spectra of the compound for different methods are compared with the experimental spectra. The impact of Br in the vibrational assignments of the molecule is also investigated.
1,2-二溴苯的 FT-IR 和 FT-Raman 光谱研究
已在 4000-100cm(-1) 范围内记录了化合物 1,2-二溴苯的 FT-IR 和 FT-Raman 光谱。通过使用 HF 和 DFT（B3LYP 和 LSDA）理论水平，采用 6-31 +G（d，p）和 6-311 ++G（d，p）基组，进行了振动分析。优化了几何参数，并进行了计算、解释和与一些卤素取代苯的报道实验值进行了比较。实验几何参数与 HF 和 DFT 的理论预测相符。化合物的几何结构因环上 couple 个 Br 的取代而破裂。从振动分配来看，基频模式的振动模式相对于取代略有重新排列。不同方法模拟的 FT-IR 和 FT-Raman 光谱与实验光谱进行了比较。还研究了 Br 对分子振动分配的影响。
