Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic studies of noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex
Résumé
The chemical preparation, crystal structure and spectroscopic characterization of the novel noncentrosymmetric (S)-nicotiniumtrichloridozincate monohydrate complex have been reported. The atomic arrangement can be described as built up by chains of ZnNCl3 tetrahedra and water molecules, interconnected via O-H…Cl hydrogen bonds. The organic entities are inserted between these chains through C-H…Cl and N-H…Cl hydrogen bonds. The 3D 2 Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. The 13 C and 15 N 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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