Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5160237 | Journal of Molecular Structure | 2017 | 39 Pages |
Abstract
The synthesis and the X-ray structure of the Zn(II) zwitterionic complex:1-ethylpiperaziniumtrichlorozincate (II) are described. In the atomic arrangement, the ZnCl3N entities, grouped in pairs, are deployed along the b-axis to form layers. The organic entities are inserted between these layers through NHâ¯Cl and CHâ¯Cl hydrogen bonds to form infinite three-dimensional network. The 3D Hirshfeld surfaces were investigated for intermolecular interactions. The optimized geometry, Mulliken charge distribution, molecular electrostatic potential (MEP) maps and thermodynamic properties have been calculated using the Lee-Yang-Parr correlation functional B3LYP with the LanL2DZ basis set. The HOMO and LUMO energy gap and chemical reactivity parameters were made. The 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray crystal structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
S. Soudani, E. Jeanneau, C. Jelsch, F. Lefebvre, C. Ben Nasr,