Citation: Dong Met DU, Ai Ping FU, Zheng Yu ZHOU. Theory Study on Structures and Vibrational Frequencies of Pyruvic acid[J]. Chinese Chemical Letters, ;2000, 11(5): 447-450. shu

Theory Study on Structures and Vibrational Frequencies of Pyruvic acid

a Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165;
b State Key Laboratory Crystal Materials Shandong University, Shandong, Jinan 250100

Received Date: 6 December 1999

Fund Project: This work was supported by the Natural Science Foundation of Shandong Province, the National Key Laboratory Foundation of Crystal Material and the National Natural Science Foundation of China (2967305).

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. The scaled B3LYP/6-31G^* frequencies correspond well with available experimental assignment of the functional vibrational modes and the mean absolut devation is only 12.3cm^-1.
- Density functional theory,
- vibrational spectra,
- pyruvic acid
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