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