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《Chinese Journal of Chemical Physics》 2000-04
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Structures and Vibrational Frequencies of Pyruvic Acid: Density Functional Theory Study

Du Dongmei; Fu Aiping; Zhou Zhengyu; Yu Qingsen (Department of Chemistry, Qufu Normal University, Qufu 273165) (School of Chemistry,Zhejiang University, Hangzhau 310027) (State Key Laboratory Crystal Materials Shandong University,Jinan 250100)  
Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid. Molecular conformation calculations were made for two possible conformers (eclipsed and staggered with respect to the methyl group) of the compound Calculated results show that: the stable conformer of pyruvic acid is the eclipsed one; The BLYP/6-3iG and scaled HF/6-31G frequencies correspond well with each other and with available experimental assignment of the normal vibrational modes. On the basis of the companion between calculated and experimental results, assignments of fundamental vibrational modes are examined.
【Fund】: 国家自然科学基金!(29673025);; 山东省自然科学基金资助课题
【CateGory Index】: O621.1
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