Molecular Spectroscopy Laboratories, Department of Physics, Andhra University, Visakhapatnam, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:728-36. doi: 10.1016/j.saa.2012.07.055. Epub 2012 Jul 24.
The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed. In this work the structural properties, vibrational frequencies and electronic spectra of 3C4MC have been investigated extensively using density functional theory (DFT) employing B3LYP exchange correlation with the normal basis level 6-31G(d,p). NBO and HOMO, LUMO analysis has been carried out. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.
报告并讨论了 3-氰基-4-甲基香豆素（3C4MC）的振动和电子光谱。在这项工作中，使用密度泛函理论（DFT），采用 B3LYP 交换相关与标准基级 6-31G（d，p），广泛研究了 3C4MC 的结构特性、振动频率和电子光谱。进行了 NBO 和 HOMO、LUMO 分析。从 B3LYP 计算得出的几何形状和振动模式与实验观察到的数据非常吻合。
