Proline and hydroxyproline zwitterions - An ab initio study

P. Tarakeshwar; S. Manogaran

doi:10.1016/S0166-1280(97)00015-8

Proline and hydroxyproline zwitterions - An ab initio study

P. Tarakeshwar, S. Manogaran

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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 language	English (US)
Pages (from-to)	255-263
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	417
Issue number	3
DOIs	https://doi.org/10.1016/S0166-1280(97)00015-8
State	Published - Oct 30 1997
Externally published	Yes

Keywords

Ab initio calculation
Hydroxyproline
Proline
Vibrational frequency

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(97)00015-8

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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.",

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AU - Tarakeshwar, P.

AU - Manogaran, S.

PY - 1997/10/30

Y1 - 1997/10/30

N2 - 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 - 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.

KW - Ab initio calculation

KW - Hydroxyproline

KW - Proline

KW - Vibrational frequency

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DO - 10.1016/S0166-1280(97)00015-8

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JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

IS - 3

ER -

Proline and hydroxyproline zwitterions - An ab initio study

Abstract

Keywords

ASJC Scopus subject areas

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