Conformational Behavior of r-Alanine . Matrix-Isolation Infrared and Theoretical DFT and ab Initio Study

@inproceedings{Stepanian1998ConformationalBO,
  title={Conformational Behavior of r-Alanine . Matrix-Isolation Infrared and Theoretical DFT and ab Initio Study},
  author={Stepan G. Stepanian and Igor Reva and E. D. Radchenko and Ludwik Adamowicz},
  year={1998}
}
Two conformers of the nonionized R-alanine and its isotopomer N,N,O-d3-alanine have been observed in low-temperature Ar matrixes. Their infrared spectra have been analyzed and assigned using DFT/B3LYP/ aug-cc-pVDZ and MP2/aug-cc-pVDZ geometry and frequency theoretical calculations. Two different intramolecular H-bonds, bifurcated NH 2‚‚‚OdC and N‚‚‚H-O, were found in the observed R-alanine conformers,I andIIa . We found that the DFT/B3LYP/aug-cc-pVDZ method yields vibrational frequencies of… CONTINUE READING

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