N-Aminoazoles. Part 3. Molecular structure and multinuclear NMR study of 1,3-diaminobenzimidazolium chloride hydrate and 1-amino-3-methylbenzimidazolium iodide

Abstract

The crystal and molecular structures of the title compounds are reported. The chloride and iodide anions as well as the water molecule play an important role in the corresponding packing arrangements. Semiempirical (AM1) molecular orbital calculations on the cations lead to energy minima with geometries very similar to those observed in the crystal structures. The ¹H, ¹³C and ¹⁵N NMR spectra of these quaternary salts were measured and are discussed in comparison with experimental geometries and theoretical calculations.