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Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic studies of noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex

Abstract : The chemical preparation, crystal structure and spectroscopic characterization of the novel noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex are reported. The atomic arrangement can be described as built up by chains of ZnNCl3 tetrahedra and water molecules, interconnected via O-H center dot center dot center dot Cl hydrogen bonds. The organic entities are inserted between these chains through C-H center dot center dot center dot Cl and N-H center dot center dot center dot Cl hydrogen bonds. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. The C-13 and N-15 CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks.
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https://hal.univ-lorraine.fr/hal-01521797
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Submitted on : Friday, May 12, 2017 - 12:06:28 PM
Last modification on : Thursday, February 25, 2021 - 10:00:02 AM

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S. Soudani, V. Ferretti, Christian Jelsch, Frédéric Lefebvre, C. Ben Nasr. Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic studies of noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex. Inorganic Chemistry Communications, Elsevier, 2015, 61, pp.187-192. ⟨10.1016/j.inoche.2015.09.021⟩. ⟨hal-01521797⟩

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