Composés organiques à transfert de protons: Synthèse, Caractérisation et étude théorique des sites de protonation

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The title compounds are two proton-transfer materials resulting from reactions between créatinine and two carboxylic acids: fumaric acid, to form créatininium fumarate fumaric (BCFF), and trimesic acid, to give créatininium 3,5-dicarboxybenzoate monohydrate(CTMA). The title compounds crystallize in a centrosymmetric space groups P21/c (BCFF) and P-1(CTMA). Moreover, the crystal structures are primarily stabilized through intramolecular N—H···O and O—H···O hydrogen bonds and intermolecular C—H···O. The structural similarities and subtle differences have been interpreted in view of the 3D Hirshfeld surface analysis and associated 2D fingerprint plots, which enabled detailed qualitative and quantitative insight into the intermolecular interactions.The results of the theoretically predicted structural parameters and vibrational frequencies are in good agreements with the experimental investigations. These results show that both compounds exhibit similar features, however the energy gap between HOMO and LUMO obtained from the molecular orbital analysis indicates that compound (BCFF) is characterized by a molecular structural more favourable for charge transfer. Keywords: Charge transfer compounds, X-ray diffraction, FTIR, Raman spectroscopy, DFT calculations, Hirshfeld surface