Vibrational frequencies of proline and hydroxyproline an ab initio study

P. Tarakeshwar, S. Manogaran

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)167-181
Number of pages15
JournalJournal of Molecular Structure: THEOCHEM
Volume365
Issue number2-3
DOIs
StatePublished - Jun 28 1996

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Keywords

  • Ab initio calculation
  • Hydroxyproline
  • Proline
  • Vibrational frequency

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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