Elucidating the Phase Transitions of Decanoic-Acid Crystal by XRD, Raman, Group Theory and Gibbs Energy Analyses Combined with DFT Calculations.

Walldiney P. Gurgel, Adriano Correa,Clenilton C. Santos,Adenilson O. Santos,Gilberto D. Saraiva,Paulo T. C. Freire,Carlos E. S. Nogueira,Sanclayton G. C. Moreira,Francisco F. de Sousa

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY（2023）

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摘要

•DA crystals under low-temperature conditions were studied;•Raman and IR modes were correctly assigned from DFT calculations;•Phase transitions during the cooling were observed in DA crystals;•Raman and theoretical calculations indicated conformational and structural changes;•Group theory and Gibbs energy variation behavior corroborated the phase transitions.

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关键词

Polymorphism at DA crystal,Low-temperature phase transitions,XRD,Raman scattering,DFT calculations

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