Open AccessBis(4‐methylbenzylammonium) tetrachloridozincate: a new noncentrosymmetric structure characterized by 13 C CP–MAS NMR spectroscopy
Author(s) -
Kefi Riadh,
Jeanneau Erwann,
Lefebvre Frédéric,
Ben Nasr Cherif
Publication year - 2011
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
eISSN - 1600-5759
pISSN - 0108-2701
DOI - 10.1107/s0108270111012297
Subject(s) - crystallography , spectroscopy , nuclear magnetic resonance spectroscopy , chemistry , density functional theory , hydrogen bond , metal , crystal structure , molecule , stereochemistry , computational chemistry , physics , organic chemistry , quantum mechanics
A new noncentrosymmetric organic–inorganic hybrid material, (C 8 H 12 N) 2 [ZnCl 4 ], has been synthesized as single crystals at room temperature and characterized by X‐ray diffraction and solid‐state NMR spectroscopy. Its novel structure consists of two 4‐methylbenzylammonium cations and one [ZnCl 4 ] 2− anion connected by N—H...Cl and C—H...Cl hydrogen bonds, two of which are three‐centre interactions. The Zn II metal centre has a slightly distorted tetrahedral coordination geometry. Results from 13 C CP–MAS NMR spectroscopy are in good agreement with the X‐ray structure. Density functional theory calculations allow the assignment of the carbon peaks to the independent crystallographic sites.