%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 }