Ab initio calculations of proline and hydroxyproline zwitterions have been performed at the Hartree-Fock level using the 4-21++G basis set. The evaluated geometries have been compared to the corresponding X-ray parameters. The probable assignments for the experimental solid state vibrational spectra of proline and hydroxyproline based on the calculated ab initio frequencies and intensities were made.
- Ab initio calculation
- Vibrational frequency
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry