Proline and hydroxyproline zwitterions - An ab initio study

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Pages (from-to)255-263
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume417
Issue number3
DOIs
StatePublished - Oct 30 1997
Externally publishedYes

Fingerprint

zwitterions
Hydroxyproline
Proline
vibrational spectra
solid state
Vibrational spectra
geometry
x rays
X-Rays
X rays
Geometry

Keywords

  • Ab initio calculation
  • Hydroxyproline
  • Proline
  • Vibrational frequency

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Proline and hydroxyproline zwitterions - An ab initio study. / Pilarisetty, Tarakeshwar; Manogaran, S.

In: Journal of Molecular Structure: THEOCHEM, Vol. 417, No. 3, 30.10.1997, p. 255-263.

Research output: Contribution to journalArticle

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