Thermal study of l-alanine, l-threonine, and taurine crystals related to hydrogen bonding

Lima, Ricardo Chaves; Santos-Junior, E. C.; Moreno, A. J. D.; Façanha-Filho, P. F.; Freire, Paulo; Yoshida, María Irene

doi:10.1007/s10973-012-2443-y

Cited by 14 publications

(8 citation statements)

References 8 publications

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“…R. Lima et al studied thermal expansion of l -threonine using dilatometric analysis, and some data were reported. Their volumetric thermal expansion results (100 × 10 –6 °C –1 ) are in a good agreement with our data (109 × 10 –6 °C –1 ).…”

Section: Resultsmentioning

confidence: 99%

“…The crystals of the solid solutions are characterized by more isotropic thermal expansion: the greatest expansion is shown by the crystal containing the maximum amount of the admixture molecules (34% L-Thr, Figure 10b). R. Lima et al 19 studied thermal expansion of L-threonine using dilatometric analysis, and some data were reported. Their volumetric thermal expansion results (100 × 10 −6 °C−1 ) are in a good agreement with our data (109 × 10 −6 °C−1 ).…”

Section: Methodsmentioning

confidence: 99%

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Solubility Equilibria and Crystallographic Characterization of the l-Threonine/l-allo-Threonine System, Part 2: Crystallographic Characterization of Solid Solutions in the Threonine Diastereomeric System

Taratin

Lorenz

Binev

et al. 2014

Crystal Growth & Design

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Features of crystal structures and their thermal deformations in the l-threonine/l-allo-threonine system were investigated by means of single-crystal X-ray diffraction and temperature-resolved X-ray powder diffraction. The l-threonine/l-allo-threonine system belongs to the systems with continuous solid solutions. The comparative analysis of crystal structures of l-threonine (l-Thr), l-allo-threonine (l-aThr), and their mixed crystals was conducted based on literature and our own data. It was found that the distances between methyl groups are more sensitive to the crystal composition than the lengths of the hydrogen bonds. Statistical distribution of l-Thr and l-aThr molecules causes the occurrence of shortened and elongated distances between the methyl groups of the neighbor nonidentical molecules (l-Thrl-aThr). Thermal deformations of crystal structures of l-Thr, l-aThr, and solid solutions containing 34 and 90% l-Thr were investigated. In the case of diastereomers, the slight negative thermal expansion along the axis a was observed. Correlations between features of crystal structure and thermal behavior of l-Thr, l-aThr, and their solid solutions were identified.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Solubility Equilibria and Crystallographic Characterization of the l-Threonine/l-allo-Threonine System, Part 2: Crystallographic Characterization of Solid Solutions in the Threonine Diastereomeric System

Taratin

Lorenz

Binev

et al. 2014

Crystal Growth & Design

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“…In contrast, thermal effects for molecular crystals are greater and typically anisotropic; their magnitude in different crystal directions depends greatly on the strength and topology of the intermolecular interactions. Typical examples are (in units of 10 −6 K −1 ): urea [39] (tetragonal, 90 and 15); benzene [42] (orthorhombic, 71, 95 and 164 at 150 K); hexamethylenetetramine [39] (cubic, 58); and L‐alanine [43] (orthorhombic, 94, 39 and −17). Many more examples have been reported by Haussühl, [39] including several exhibiting extreme anisotropic thermal expansion, such as benzophenone (orthorhombic, 20, 43 and 354).…”

Section: Introductionmentioning

confidence: 99%

“…Fort ypical inorganic compounds,t hermal effects are relatively small and isotropic;l inear coefficients of thermal expansion a 1 (which are themselves temperature dependent) are typically less than 40 10 À6 K À1 .T ypical examples are (in units of 10 À6 K À1 ): corundum Al 2 O 3 (trigonal, 7.3 and 8.3) and rutile TiO 2 (tetragonal, 7.5 and 10.4); [40] NaCl (cubic,3 9) and KCl (cubic, 3 7). [41] In contrast, thermal effects for molecular crystals are greater and typically anisotropic;their magnitude in different crystal directions depends greatly on the strength and topology of the intermolecular interactions.T ypical examples are (in units of 10 À6 K À1 ): urea [39] (tetragonal, 90 and 15);benzene [42] (orthorhombic,71, 95 and 164 at 150 K); hexamethylenetetramine [39] (cubic,5 8);a nd L-alanine [43] (orthorhombic,9 4, 39 and À17). Many more examples have been reported by Haussühl, [39] including several exhibiting extreme anisotropic thermal expansion, such as benzophenone (orthorhombic,2 0, 43 and 354).…”

Section: Introductionmentioning

confidence: 99%

Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

et al. 2021

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This review presents a critical and comprehensive overview of current experimental measurements of complete elastic constant tensors for molecular crystals. For a large fraction of these molecular crystals, detailed comparisons are made with elastic tensors obtained using the corrected small basis set Hartree–Fock method S‐HF‐3c, and these are shown to be competitive with many of those obtained from more sophisticated density functional theory plus dispersion (DFT‐D) approaches. These detailed comparisons between S‐HF‐3c, experimental and DFT‐D computed tensors make use of a novel rotation‐invariant spherical harmonic description of the Young's modulus, and identify outliers among sets of independent experimental results. The result is a curated database of experimental elastic tensors for molecular crystals, which we hope will stimulate more extensive use of elastic tensor information—experimental and computational—in studies aimed at correlating mechanical properties of molecular crystals with their underlying crystal structure.

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“…O length and the increasing of the bond angles. This effect is possible since amino acid crystals may present contraction in one of their crystallographic axes with temperature increasing, as occurs with L-alanine crystals [23].…”

Section: Previous Studies On the Nhmentioning

confidence: 99%

The Behavior of NH3+ Torsional Vibration in Amino Acids: A Raman Spectroscopic Study

2019

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In this work we present the continuation of studies carried out on the changes of geometric parameters of the hydrogen bonds in amino acid crystals subjected to temperature or pressure variations. Changes in geometric parameters of the hydrogen bonds are correlated with the temperature behavior of the Raman wavenumber of NH3+ torsional band. Now four monocrystals, L-valine, L-isoleucine, taurine, and L-arginine hydrochloride monohydrate, are studied. Temperature evolution of the Raman wavenumber of NH3+ torsional band, with positive slope (dν/dT = 0.023 cm−1/K) of L-isoleucine, can be related to the stability of the crystal structure and the hydrogen bonds strengths on heating due to different temperature lattice parameters variation.

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Thermal study of l-alanine, l-threonine, and taurine crystals related to hydrogen bonding

Cited by 14 publications

References 8 publications

Solubility Equilibria and Crystallographic Characterization of the l-Threonine/l-allo-Threonine System, Part 2: Crystallographic Characterization of Solid Solutions in the Threonine Diastereomeric System

Solubility Equilibria and Crystallographic Characterization of the l-Threonine/l-allo-Threonine System, Part 2: Crystallographic Characterization of Solid Solutions in the Threonine Diastereomeric System

Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

The Behavior of NH3+ Torsional Vibration in Amino Acids: A Raman Spectroscopic Study

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