What Rules the Relative Stability of α‑,
β‑, and γ‑Glycine Polymorphs?
Posted on 2020-05-23 - 03:43
Theoretical
calculations based on the density functional theory,
using the PBE functional with the D3 dispersion correction under periodic
boundary conditions, have been employed aiming to investigate the
properties of α-, β-, and γ-glycine. Structural
parameters have been predicted with a maximum error of 1.42% for lattice
parameters and 2.53% for the unit-cell volume, for the α phase.
Band structure calculations suggest the band gap values of 4.80, 5.01,
and 5.23 eV for the α, β, and γ phases, respectively.
Quasi-harmonic calculations have been performed and the Gibbs free
energy function has been calculated in a wide range of temperature
and pressures, suggesting the stability ordering γ > α
> β, at room temperature, and the γ to α-glycine
phase transition temperature of 442.55 K, at 1 bar, in agreement with
the experimental findings. Moreover, a deviation from the experimental
value of only 0.44 J mol–1 K–1 is observed for the predicted S(α→γ) at 298.15 K. Finally, calculated sublimation enthalpies of 140.58,
138.09, and 141.70 kJ mol–1 (α, β, and
γ-glycine, respectively), at 298.15 K and 1 bar, have also shown
good agreement with the experimental values.
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Xavier, Neubi
Francisco; da Silva, Antônio
Marques; Bauerfeldt, Glauco F. (2020). What Rules the Relative Stability of α‑,
β‑, and γ‑Glycine Polymorphs?. ACS Publications. Collection. https://doi.org/10.1021/acs.cgd.0c00489
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AUTHORS (3)
NX
Neubi
Francisco Xavier
Ad
Antônio
Marques da Silva
GB
Glauco F. Bauerfeldt