一种双曼尼希碱衍生物分子光谱的理论研究

Theoretical Study on Molecular Spectra of a Double Mannich Alkaline Derivative Molecule

双曼尼希碱衍生物是一类可以作为缓蚀剂广泛应用于金属防腐的化合物,为深入研究其理化性质,利用量子化学软件Gaussian09W,选用DFT-B3LYP方法,研究了一种双曼尼希碱衍生物的构型、前线轨道分布及其理论红外光谱和拉曼光谱。首先在气相条件下选择6-311G(d,p)基组,对一种双曼尼希碱衍生物分子进行了几何结构全优化。在此稳定构型的基础上计算了分子的最低空轨道、最高占据轨道、红外光谱和拉曼光谱数据。计算结果中没有出现虚频,说明优化结果合理可靠。主要振动形式包括苯环和萘环的面外变形振动、亚甲基的变形振动、羰基的伸缩振动以及碳氢伸缩振动等,有些在红外光谱中较为明显的峰在拉曼光谱中则较弱,较好地体现了两种光谱的互补性。该研究结果为双曼尼希碱类缓蚀剂衍生物分子的振动光谱检测和分子结构的鉴定提供了光谱解析方面的理论依据。

Double Mannich alkaline corrosion inhibitors are a class of compounds widely used in metal corrosion protection.In order to further study their physicochemical properties,the configuration,frontier orbital distribution,theoretical infrared and Raman spectra of a double Mannich alkaline derivative were studied by using DFT-B3LYP method.Based on the 6-311G(d,p)basis set,the geometric structure of the double Mannich alkaline derivative was optimized in gas phase.On the basis of the stable configuration,the lowest empty orbit,the highest occupied orbit,infrared spectrum and Raman spectrum data of the molecule were calculated.There was no virtual frequency in the calculation results,which indicated that the optimization results were reasonable and reliable.The main vibration forms include benzene ring,naphthalene ring out-of-plane bending vibration,methylene bending vibration,carbonyl stretching vibration,and hydrocarbon stretching vibration.Some peaks that are stronger in the infrared spectrum but weaker in the Raman spectrum,which better reflects the complementarity of the two spectrum.The results of this study provide a theoretical basis for the vibration spectrum detection and identification of molecular structure of double Mannich alkaline derivatives.