Proline tautomerism in the solid phase

Galina N. Ten; Natalia E. Shcherbakova

doi:10.1117/12.2625832

29 April 2022 Proline tautomerism in the solid phase

Galina N. Ten, Natalia E. Shcherbakova

Proceedings Volume 12193, Laser Physics, Photonic Technologies, and Molecular Modeling; 121930Z (2022) https://doi.org/10.1117/12.2625832
Event: XXV Annual Conference Saratov Fall Meeting 2021; and IX Symposium on Optics and Biophotonics, 2021, Saratov, Russian Federation

Abstract

The vibrational spectra of proline tautomers Pro1 and Pro2 in harmonic and anharmonic approximations were calculated. The energies of the optimized states of Pro1 and Pro2 differ by 12.5 kcal/mol. The calculated spectra of the Pro tautomers are compared with the experimental IR and Raman spectra of the Pro measured in the solid phase. The calculated total vibrational IR and Raman spectra of Pro1 and Pro2 are in good agreement with the experimental spectra of Pro, which confirms the prototropic tautomerism of Pro in the solid phase.

Citation Download Citation

Galina N. Ten and Natalia E. Shcherbakova "Proline tautomerism in the solid phase", Proc. SPIE 12193, Laser Physics, Photonic Technologies, and Molecular Modeling, 121930Z (29 April 2022); https://doi.org/10.1117/12.2625832

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