Author:
Li Xue-Mei ,Zhang Jian-Ping ,
Abstract
The geometry structure optimization and frequency calculation of the title compound molecule have been studied using density functional theory B3LYP method, and infrared spectrum, Raman spectrum and thermodynamic properties at different temperatures have been obtained. The electronic absorption spectrum in gas and different solvent have been calculated and simulated. The results showed that the formation of intra-molecular hydrogen bond was helpful to stability of the title compound molecule, which was in good agreement with experimental crystal structure. The peak of maximal absorption located at 236 nm in gas, belonging to near UV, and solvent effect made the maximal absorption wavelength blue-shifted about 20 nm, and independent of solvent polarity.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
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