A DFT study on the radical, monomer and dimer of α-keto pyruvic acid: equilibrium structures and vibrational analysis of stable conformers

@inproceedings{Yang2003ADS,
  title={A DFT study on the radical, monomer and dimer of α-keto pyruvic acid: equilibrium structures and vibrational analysis of stable conformers},
  author={Xue-ming Yang and Evgeniya Orlova and Xianghong Jasmine Zhou and Kelvin Tak Yiu Leung},
  year={2003}
}
The equilibrium structures and vibrational frequencies of the radical, monomer and dimer of a-keto pyruvic acid have been investigated by using hybrid density functional theory. The calculated geometries and the corresponding vibrational spectra of the three stable monomer conformers are found to be in good accord with earlier results. The present work provides the first detailed structure and vibrational analysis of the two stable dimer conformers, one of which is consistent with the X-ray… CONTINUE READING
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References

Publications referenced by this paper.
SHOWING 1-10 OF 25 REFERENCES

Chem

  • I. D. Reva, S. G. Stephanian, L. Adamowicz, R. Fausto, J. Phys
  • A 105
  • 2001
Highly Influential
18 Excerpts

Vib

  • Z. Zhou, D. Du, A. Fu
  • Spect. 23
  • 2000
Highly Influential
13 Excerpts

Struct

  • K. E. Norris, J. E. Gready, J. Mol
  • (Theochem.) 258
  • 1992
Highly Influential
10 Excerpts

F

  • H. Hollenstein
  • Akermann, Hs.H. G€ unthard, Spectrochim. Acta…
  • 1978
Highly Influential
6 Excerpts

Mol

  • S. F. Boy, F. Bernardi
  • Phys. 19
  • 1970
Highly Influential
2 Excerpts

Struct

  • A. D. Headley, J. Nam, J. Mol
  • (Theochem.) 589– 590
  • 2002

Chem

  • P. E. Hintze, S. Aloisio, V. Vaida
  • Phys. Lett. 343
  • 2001

Chem

  • H. Yoshida, A. Ehara, H. Matsuura
  • Phys. Lett. 325
  • 2000

Chem

  • J. Spanget-Larsen
  • Phys. 240
  • 1999

Chem

  • P. R. Rablen, J. W. Lockman, W. L. Jorgensen, J. Phys
  • A 102
  • 1998

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