Abstract
In this study, the vibrational frequencies of myristic acid
(CH3-(CH2)(12)-COOH) were obtained using density functional theory
calculations, and the results were compared with experimental Raman and
infrared data. Additionally, Raman spectra of crystalline myristic acid
were recorded in the 300-201< range. Raman spectroscopy gives important
insights into the effect of low temperatures on its monoclinic phase.
X-ray diffraction was performed from 298 to 133 K to provide additional
information about the cryogenic behavior of the crystals. These undergo
a phase transformation, which was confirmed by differential scanning
calorimetry through an enthalpy anomaly observed at low temperatures.
Raman spectra and X-ray diffraction refinement of the cell parameters in
combination with differential scanning calorimetry at low temperatures
revealed slight modifications, confirming a conformational change in the
myristic acid molecules involving rearrangement of dimers within the
unit cell. (C) 2018 Published by Elsevier B.V.
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