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.
%0 Journal Article
%1 WOS:000449900700012
%A Miranda, J R S
%A de Castro, A J R
%A da Silva Filho, J G
%A Freire, P T C
%A Pinheiro, G S
%A Moreira, S G C
%A Saraiva, G D
%A de Sousa, F F
%C THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
%D 2019
%I PERGAMON-ELSEVIER SCIENCE LTD
%J SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
%K OFT Phase Raman X-ray calculations} crystals; diffraction; powder scattering; transformation; {Myristic-acid
%P 97-108
%R 10.1016/j.saa.2018.09.065
%T Phase transformation in the C form of myristic-acid crystals and DFT
calculations
%V 208
%X 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.
@article{WOS:000449900700012,
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.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND},
author = {Miranda, J R S and de Castro, A J R and da Silva Filho, J G and Freire, P T C and Pinheiro, G S and Moreira, S G C and Saraiva, G D and de Sousa, F F},
biburl = {https://www.bibsonomy.org/bibtex/20c93cdd90cd17c70bcd97e63e95d774f/ppgfis_ufc_br},
doi = {10.1016/j.saa.2018.09.065},
interhash = {eb3206f78566a70839dfe6aeff9eff8c},
intrahash = {0c93cdd90cd17c70bcd97e63e95d774f},
issn = {1386-1425},
journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
keywords = {OFT Phase Raman X-ray calculations} crystals; diffraction; powder scattering; transformation; {Myristic-acid},
pages = {97-108},
publisher = {PERGAMON-ELSEVIER SCIENCE LTD},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Phase transformation in the C form of myristic-acid crystals and DFT
calculations},
tppubtype = {article},
volume = 208,
year = 2019
}