Raman and neutron scattering study of partially deuterated l-alanine: Evidence of a solid-solid phase transition

Joelma M. De Souza; Paulo T.C. Freire; Dimitri N. Argyriou; John A. Stride; Mariette Barthès; Walter Kalceff; Heloisa N. Bordallo

doi:10.1002/cphc.200900482

Raman and neutron scattering study of partially deuterated l-alanine: Evidence of a solid-solid phase transition

Joelma M. De Souza, Paulo T.C. Freire^*, Dimitri N. Argyriou, John A. Stride, Mariette Barthès, Walter Kalceff, Heloisa N. Bordallo

^*Corresponding author for this work

8 Citations (Scopus)

Abstract

Raman and neutron experiments using specific isotope labeling were combined in order to study the dynamics and structure of l-alanine. Inelastic neutron and Raman scattering data of C ₂H ₄(ND ₂)CO ₂D are discussed in relation to the doubling of the lattice parameter a observed by means of neutron powder diffraction in C ₂D ₄ (NH ₂)CO ₂H. The major changes accompanying the phase transition are found in the vibrational frequencies involving the torsional vibration τ(CO ₂ ^-), which is clearly affected by the hydrogen bonds between the protons of the ammonium group and the oxygen atoms of the carboxylate group. At lower temperatures the rearrangement of identifiable hydrogen bonds induces changes in the bending vibration δ(ND ₃), confirming some orientational disorder.

Original language	English
Journal	ChemPhysChem
Volume	10
Issue number	18
Pages (from-to)	3337-3343
Number of pages	7
ISSN	1439-4235
DOIs	https://doi.org/10.1002/cphc.200900482
Publication status	Published - 21 Dec 2009
Externally published	Yes

Keywords

Amino acids
Hydrogen bonds
Neutron scattering
Raman spectroscopy
Selective deuteration

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10.1002/cphc.200900482

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title = "Raman and neutron scattering study of partially deuterated l-alanine: Evidence of a solid-solid phase transition",

abstract = "Raman and neutron experiments using specific isotope labeling were combined in order to study the dynamics and structure of l-alanine. Inelastic neutron and Raman scattering data of C 2H 4(ND 2)CO 2D are discussed in relation to the doubling of the lattice parameter a observed by means of neutron powder diffraction in C 2D 4 (NH 2)CO 2H. The major changes accompanying the phase transition are found in the vibrational frequencies involving the torsional vibration τ(CO 2 -), which is clearly affected by the hydrogen bonds between the protons of the ammonium group and the oxygen atoms of the carboxylate group. At lower temperatures the rearrangement of identifiable hydrogen bonds induces changes in the bending vibration δ(ND 3), confirming some orientational disorder.",

keywords = "Amino acids, Hydrogen bonds, Neutron scattering, Raman spectroscopy, Selective deuteration",

author = "{De Souza}, {Joelma M.} and Freire, {Paulo T.C.} and Argyriou, {Dimitri N.} and Stride, {John A.} and Mariette Barth{\`e}s and Walter Kalceff and Bordallo, {Heloisa N.}",

year = "2009",

month = dec,

day = "21",

doi = "10.1002/cphc.200900482",

language = "English",

volume = "10",

pages = "3337--3343",

journal = "ChemPhysChem",

issn = "1439-4235",

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number = "18",

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TY - JOUR

T1 - Raman and neutron scattering study of partially deuterated l-alanine

T2 - Evidence of a solid-solid phase transition

AU - De Souza, Joelma M.

AU - Freire, Paulo T.C.

AU - Argyriou, Dimitri N.

AU - Stride, John A.

AU - Barthès, Mariette

AU - Kalceff, Walter

AU - Bordallo, Heloisa N.

PY - 2009/12/21

Y1 - 2009/12/21

N2 - Raman and neutron experiments using specific isotope labeling were combined in order to study the dynamics and structure of l-alanine. Inelastic neutron and Raman scattering data of C 2H 4(ND 2)CO 2D are discussed in relation to the doubling of the lattice parameter a observed by means of neutron powder diffraction in C 2D 4 (NH 2)CO 2H. The major changes accompanying the phase transition are found in the vibrational frequencies involving the torsional vibration τ(CO 2 -), which is clearly affected by the hydrogen bonds between the protons of the ammonium group and the oxygen atoms of the carboxylate group. At lower temperatures the rearrangement of identifiable hydrogen bonds induces changes in the bending vibration δ(ND 3), confirming some orientational disorder.

AB - Raman and neutron experiments using specific isotope labeling were combined in order to study the dynamics and structure of l-alanine. Inelastic neutron and Raman scattering data of C 2H 4(ND 2)CO 2D are discussed in relation to the doubling of the lattice parameter a observed by means of neutron powder diffraction in C 2D 4 (NH 2)CO 2H. The major changes accompanying the phase transition are found in the vibrational frequencies involving the torsional vibration τ(CO 2 -), which is clearly affected by the hydrogen bonds between the protons of the ammonium group and the oxygen atoms of the carboxylate group. At lower temperatures the rearrangement of identifiable hydrogen bonds induces changes in the bending vibration δ(ND 3), confirming some orientational disorder.

KW - Amino acids

KW - Hydrogen bonds

KW - Neutron scattering

KW - Raman spectroscopy

KW - Selective deuteration

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U2 - 10.1002/cphc.200900482

DO - 10.1002/cphc.200900482

M3 - Journal article

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SN - 1439-4235

VL - 10

SP - 3337

EP - 3343

JO - ChemPhysChem

JF - ChemPhysChem

IS - 18

ER -

Raman and neutron scattering study of partially deuterated l-alanine: Evidence of a solid-solid phase transition

Abstract

Keywords

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