Browsing by Author "FALEK Wahiba"

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    A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis
    (2019) FALEK Wahiba
    The present work focuses on the crystal structure analysis, vibrational spectroscopy investigation and DFT calculation. Two new charge transfer compounds; bis (creatininium) fumarate fumaric acid (I) and creatininium 3,5-dicarboxybenzoate monohydrate (II), have been synthesized, their Raman and IR modes of vibrations have been assigned and their crystal structures have been studied by means of single crystal X-ray diffraction. Complementary Hirshfeld surface analysis were carried out to investigate and quantify the contributions of the different intermolecular interactions within the crystal. This analysis revels that the main contributions in both compounds are provided by the O/H and H/H interactions that represent ~70 (for I) and ~75% (for II) of the total contributions to the Hirshfeld surface. 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 EHOMO and ELUMO obtained from the molecular orbital analysis indicates that compound (I) is characterized by a molecular structural more favourable for charge transfer.
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    Composés organiques à transfert de protons: Synthèse, Caractérisation et étude théorique des sites de protonation
    (2020) FALEK Wahiba
    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
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    Exploring a new creatininium crystalline salt with succinic acid organic counterion: Structural establishment, spectroscopic analysis and theoretical simulation
    (2024) FALEK Wahiba
    This study elucidates the structural, vibrational, and electronic properties of a novel proton-transfer system derived from creatinine and succinic acid named bis (creatininium) succinate (I). Fourier maps and geometric evaluations confirm protonation at the imine sites. Spectroscopic analyses, involving both IR and Raman techniques, were conducted, highlighting the vibrational characteristics of key functional groups. The theoretical predictions of structural parameters and vibrational frequencies align well with experimental findings. Frontier Molecular Orbital analysis emphasized the distinct localization of HOMO and LUMO, hinting at potential intramolecular charge transfers. Molecular Electrostatic Potential maps provided a visual testament to regions of electron density and scarcity, offering predictive insights into reactivity. Hirshfeld surface analysis and fingerprint plots further illuminated the intermolecular interactions within the crystal structure, underscoring the significance of hydrogen bonding in lattice cohesion. The results present a comprehensive understanding of the compound’s behaviour, potentially impacting fields demanding molecular stability and specificity.