A hirshfeld surface analysis,crystal structure and physicochemical characterization of 1-ethylpiperazinium trichlorocadmate(II) |
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| Institution: | 1. Université de Carthage, Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna, Tunisia;2. Centre de Diffractométrie Henri Longchambon, Université Claude Bernard Lyon 1, Villeurbanne, France;4. Laboratoire de Chimie Organométallique de Surface (LCOMS), Ecole Supérieure de Chimie Physique Electronique, 69626 Villeurbanne Cedex, France;1. Laboratoire de Physique appliquée, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax, Tunisia;2. Laboratoire de Cristallochimie et des Matériaux, Faculté des Sciences de Tunis, Tunisia;3. Centre d’Elaboration de Matériaux et d’Etudes Structurales, (CEMES), CNRS-Université de Toulouse, 29 rue Jeanne Marvig, 31055 Toulouse, Cedex 4, France;1. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia;2. Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India;3. Department of Physics, Fatima Mata National College, Kollam, Kerala, India;4. Pharmaceutical and Drug Industries Research Division, Department of Medicinal and Pharmaceutical Chemistry, National Research Centre, Dokki, Giza, 12622, Egypt;5. Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp, Belgium;1. Post Graduate and Research Department of Chemistry, Sri Ramakrishna Mission Vidyalaya College of Arts and Science, Coimbatore – 641 020, Tamil Nadu, India;2. Department of Chemistry, AVS College of Arts and Science, Ramalingapuram, Salem – 636 102, Tamil Nadu, India;1. University of Tunis El Manar, Faculty of Sciences of Tunis, Laboratory of Materials, Crystal Chemistry and Applied Thermodynamics, 2092, El Manar II, Tunis, Tunisia;2. University of Tunis, Preparatory Institute for Engineering Studies of Tunis, Street Jawaher Lel Nehru, 1089, Montfleury, Tunis, Tunisia |
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| Abstract: | A novel organic–inorganic hybrid material, C6H15N2CdCl3.H2O, was synthesized, and its structure was determined at room temperature in the monoclinic space group P21/n with the following parameters: a = 10.3829 (17), b = 7.7459 (12), c = 14.905 (2) Å, β = 98.801 (15), and Z = 4. Its crystal structure is characterized by one-dimensional polymeric chains of edge-sharing CdCl5N distorted octahedra. These chains are linked to the water molecules via O H … Cl hydrogen bonds to form layers parallel to the (b, a + c) plane. The crystal structure was stabilized by an extensive network of NH … Cl, OH … Cl and NH … O hydrogen bonds. The differential scanning calorimetry (DSC) reveals that the title compound is stable until 101.6 °C.The optimized geometry parameters, normal mode frequencies, and corresponding vibrational assignments of the present compound were theoretically examined by DFT/B3LYP method with the Lanl2dz basis set. The FT-IR spectrum of the polycrystalline sample was examined and compared to the calculated spectrum. The calculated results showed that the optimized geometry could well reproduce the crystal structure and that the theoretical vibrational frequency values were in good agreement with their experimental counterparts. |
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| Keywords: | Hirshfeld surface Enrichment ratio Quantum DFT DSC |
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