A Hirshfeld surface analysis, crystal structure and physicochemical studies of zwitterionic complex: 1-(2-hydroxyethyl)piperaziniumtrichlorozincate (II)

作者：Soudani S; Jeanneau E; Jelsch C; Lefebvre F; Ben Nasr C^*

来源：Inorganic Chemistry Communications, 2016, 70: 65-70.

DOI：10.1016/j.inoche.2016.05.002

• Crystal structure
• Hirshfeld surface
• Enrichment ratio
• Quantum
• DFT

The synthesis, crystal structure and spectroscopic characterization of the novel 1-(2-hydroxyethyl)piperaziniumtrichlorozincate(lI) zwitterionic complex are reported. In the atomic arrangement, the ZnCl3N entities, grouped in pairs, are deployed in rows along the a-axis to form layers parallel to the (a,c) plane. The organic molecules are inserted between these layers through N-H center dot center dot center dot Cl, C-H center dot center dot center dot Cl, O-H center dot center dot center dot Cl and N-H center dot center dot center dot O hydrogen bonds to form infinite three-dimensional networks. Intermolecular interactions were investigated by Hirshfeld surfaces. 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 and of the IR bands.

• 出版日期2016-8