Vibrational frequencies of proline and hydroxyproline an ab initio study

P. Tarakeshwar; S. Manogaran

doi:10.1016/0166-1280(96)04475-2

Vibrational frequencies of proline and hydroxyproline an ab initio study

P. Tarakeshwar, S. Manogaran

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

21 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 language	English (US)
Pages (from-to)	167-181
Number of pages	15
Journal	Journal of Molecular Structure: THEOCHEM
Volume	365
Issue number	2-3
DOIs	https://doi.org/10.1016/0166-1280(96)04475-2
State	Published - Jun 28 1996
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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10.1016/0166-1280(96)04475-2

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title = "Vibrational frequencies of proline and hydroxyproline an ab initio study",

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.",

keywords = "Ab initio calculation, Hydroxyproline, Proline, Vibrational frequency",

author = "P. Tarakeshwar and S. Manogaran",

note = "Funding Information: PT thanks the CSIR, New Delhi, for a Senior ResearchF ellowship. We thank Professor D.N. Satyanarayanafo r a copy of VECEIG.",

year = "1996",

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doi = "10.1016/0166-1280(96)04475-2",

language = "English (US)",

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T1 - Vibrational frequencies of proline and hydroxyproline an ab initio study

AU - Tarakeshwar, P.

AU - Manogaran, S.

N1 - Funding Information: PT thanks the CSIR, New Delhi, for a Senior ResearchF ellowship. We thank Professor D.N. Satyanarayanafo r a copy of VECEIG.

PY - 1996/6/28

Y1 - 1996/6/28

N2 - 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 - 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.

KW - Ab initio calculation

KW - Hydroxyproline

KW - Proline

KW - Vibrational frequency

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 2-3

ER -

Vibrational frequencies of proline and hydroxyproline an ab initio study

Abstract

Keywords

ASJC Scopus subject areas

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