O,O-二甲基 S-甲基氨甲酰甲基膦酸二硫代酯，乐果的振动和标度量子化学研究。
Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate.
机构信息
Molecular and Atomic Spectroscopy Laboratory, Department of Chemistry, Faculty of Sciences, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Apr;89:222-30. doi: 10.1016/j.saa.2011.12.032. Epub 2011 Dec 22.
Infrared and Raman spectra of O,O-dimethyl S-methylcarbamoylmethylphosphorodithioate, dimethoate, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of this molecule. Calculated geometrical parameters fit very well with the experimental ones. Based on the recorded data, the DFT results and a normal coordinate analysis based on a scaled quantum mechanical (SQM) force field approach, a complete vibrational assignment was made for the first time.
红外和拉曼光谱的 O,O- 二甲基 S- 甲基氨甲酰甲基膦酸二硫酯，乐果，已被记录下来。密度泛函理论，DFT ，与 B3LYP 功能被用于优化的基态几何结构和模拟红外和拉曼光谱的这种分子。计算几何参数拟合非常好与实验的。基于记录的数据，DFT 的结果和一个正常的坐标分析基于一个缩放量子力学（SQM ）力场的方法，一个完整的振动分配是第一次。
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