“…GABA has been reported in two distinct polymorphic forms, monoclinic and tetragonal, as well as a hexagonal ethanol-solvated cocrystal. − SC-XRD was performed on GABA (Alfa Aesar, 97%, lot: K12Z010) recrystallized from aqueous solution to ensure and verify the presence of the monoclinic form. The structure solved in the present work at 95 K was consistent with the monoclinic results published by Steward et al In addition to the complete structure determination at 95 K, the unit cell dimensions of monoclinic GABA were measured over a range of temperatures from 290 to 100 K. Measurements were obtained using a Bruker KAPPA APEX DUO diffractometer with an APEX II CCD and Mo Kα radiation (λ = 0.710 73 Å) for full structure determination, while the temperature-dependent measurements were collected using Cu Kα radiation (λ = 1.5418 Å).…”
Crystalline γ-aminobutyric acid (GABA) exhibits unusual thermal behavior in a low-frequency lattice vibration that occurs at 37.2 cm −1 at 290 K but decreases dramatically by 34.0% when the sample is cooled to 78 K. Lattice vibrations in molecular crystals are indicators of intermolecular force characteristics, and the extraordinary temperature sensitivity of this vibration offers new insight into the local environment within the solid. Solid-state density functional theory simulations of the GABA crystal have found this anomalous frequency shift is based in unexpected differences in the strengths of the intermolecular hydrogen bonds that are cursorily the same. This was accomplished through mapping of the potential energy surfaces governing the terahertz-frequency motions of the GABA solid and use of the quasiharmonic approximation to model the response of all the lattice vibrations to temperature-induced unit cell volume changes brought about through the anharmonic character of the intermolecular interactions. The analysis reveals that the vibration in question is rotational in nature and involves the significant distortion of a specific weak intermolecular N−H•••O hydrogen bond in the crystal that results in its unique thermal response.
“…GABA has been reported in two distinct polymorphic forms, monoclinic and tetragonal, as well as a hexagonal ethanol-solvated cocrystal. − SC-XRD was performed on GABA (Alfa Aesar, 97%, lot: K12Z010) recrystallized from aqueous solution to ensure and verify the presence of the monoclinic form. The structure solved in the present work at 95 K was consistent with the monoclinic results published by Steward et al In addition to the complete structure determination at 95 K, the unit cell dimensions of monoclinic GABA were measured over a range of temperatures from 290 to 100 K. Measurements were obtained using a Bruker KAPPA APEX DUO diffractometer with an APEX II CCD and Mo Kα radiation (λ = 0.710 73 Å) for full structure determination, while the temperature-dependent measurements were collected using Cu Kα radiation (λ = 1.5418 Å).…”
Crystalline γ-aminobutyric acid (GABA) exhibits unusual thermal behavior in a low-frequency lattice vibration that occurs at 37.2 cm −1 at 290 K but decreases dramatically by 34.0% when the sample is cooled to 78 K. Lattice vibrations in molecular crystals are indicators of intermolecular force characteristics, and the extraordinary temperature sensitivity of this vibration offers new insight into the local environment within the solid. Solid-state density functional theory simulations of the GABA crystal have found this anomalous frequency shift is based in unexpected differences in the strengths of the intermolecular hydrogen bonds that are cursorily the same. This was accomplished through mapping of the potential energy surfaces governing the terahertz-frequency motions of the GABA solid and use of the quasiharmonic approximation to model the response of all the lattice vibrations to temperature-induced unit cell volume changes brought about through the anharmonic character of the intermolecular interactions. The analysis reveals that the vibration in question is rotational in nature and involves the significant distortion of a specific weak intermolecular N−H•••O hydrogen bond in the crystal that results in its unique thermal response.
“…The main packing motif in the crystal is the hydrogen bonded 2D net of molecules in an off-set brick type arrangement (Fig. 8), and this feature may be described by the R 5 6 (32) ring formed from pairs of N1-H11A⋯O3, N1-H11C⋯O4 and O2-H9⋯O4 hydrogen bonds. It is interesting to note that this packing significantly differs from other maleate salts of amino acids recently discussed.…”
Section: Multicomponent Crystals Of Baclofen With Dicarboxylic Acidsmentioning
confidence: 99%
“…Undoubtedly, the most typical γ-AA is the inhibitory neurotransmitter γ-aminobutyric acid (GABA). Its solvate formation properties 5 and hydrate formation under high pressure 6 have been investigated recently. Gabapentin is a structural analogue of GABA and a widely marketed drug under various brand names to treat pain, epilepsy and bipolar disorder.…”
The crystal structure, thermal analysis and powder X-ray analysis of the multicomponent crystals formed between baclofen and selected monocarboxylic acids, dicarboxylic acids and p-toluene sulfonic acid are presented.
“…However its microporous behaviour upon removal of the solvent guest was not yet confirmed. 11 In the case of Leu-Ser, there is a complete loss of cocrystallized solvent (acetonitrile) and re-uptake of an inorganic molecule (I 2 ) with full retention of the supramolecular host network (peptide). 10…”
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