The vibrational frequencies of two conformations of proline and hydroxyproline in the non-ionized form have been evaluated using the ab initio method at the HF/4-21G level. The barrier heights of the rotation of the carboxy and hydroxy hydrogen atoms have been evaluated at the HF/4-21G level. The calculated frequencies are assigned to the experimental vibrational spectra of proline and hydroxyproline.
- Ab initio calculation
- Vibrational frequency
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry