Computational structural, electronic and optical properties of the palmitic acid in its C form

Abstract

In this work, we report a theoretical study of the structural, electronic, and optical properties of palmitic acid crystal in its C form under DFT calculations level. Palmitic acid is a fatty acid that constitutes the large majority of vegetable oils with recognized potential applications in medicine, pharmaceuticals, cosmetics technology, foods, and fuel. As a main result, we have found that the electronic bandstructure reveals indirect gap 3.713 ( −→ and −→ Γ), as a main bandgap, while the secondary bandgaps found were 4.175 ( 1 −→ Γ) and 4.172 ( 2 −→ ). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.

New polymorphic phase of arachidic acid crystal: structure, intermolecular interactions, low-temperature stability and Raman spectroscopy combined with DFT calculations

“…[4][5][6][7] Furthermore, structural and kinetic studies revealed that these compounds can inhibit phospholipase A(2), thus being an anti-inammatory agent. 8,9 According to the literature, 10,11 these compounds can be used to gra polymers and produce carriers for non-viral gene delivery.…”