Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the Bm and C Forms

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (25), p.4830-4842
• Main Authors: L. da Silva, L. F, Andrade-Filho, T, Freire, P. T. C, Filho, J. Mendes, da Silva Filho, J. G, Saraiva, G. D, Moreira, S. G. C, de Sousa, F. F
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.7b04117

A complete experimental study on the vibrational properties of palmitic and stearic acids crystallized in the Bm and C forms, both belonging to the monoclinic system with the P21/a (C 2h 5) space group, through polarized Raman and infrared spectroscopy, is reported in this paper. Density functional theory calculations were also performed to assign the normal modes and to help in the interpretation of the experimental data. The different polarizations were compared and their influence on the spectral profiles, in both the lattice and the internal mode regions, was discussed. In general, the Raman and infrared spectra exhibit accentuated differences among the polymorphic forms, which are associated with the different molecular modifications, defined as gauche and all-trans conformations. Insights about interaction among different groups are also furnished.