Krishnakumar V, Xavier R John, Chithambarathanu T
Department of Physics, Periyar University, Salem 636 011, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Dec;62(4-5):931-9. doi: 10.1016/j.saa.2005.02.052. Epub 2005 Jun 13.
This work deals with the vibrational spectroscopy of succinimide and N-bromosuccinimide. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) using standard B3LYP/6-31G(*) and B3LYP/6-311+G(**) methods and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Unambiguous vibrational assignment of all the fundamentals were made using the total energy distribution (TED).
这项工作涉及琥珀酰亚胺和N-溴代琥珀酰亚胺的振动光谱。在凝聚态下测量了中红外和远红外傅里叶变换红外光谱(FTIR)以及傅里叶变换拉曼光谱(FT-Raman)。使用密度泛函理论(DFT),采用标准的B3LYP/6-31G(*)和B3LYP/6-311+G(**)方法及基组组合,对基本振动频率和振动带强度进行了评估。借助基于标度量子力学力场的简正坐标分析对振动光谱进行了解释。还根据计算出的强度预测了红外光谱和拉曼光谱。将模拟光谱与实验光谱进行比较,提供了有关计算方法描述振动模式能力的重要信息。使用总能量分布(TED)对所有基频进行了明确的振动归属。