Amine adduct with tin (II) chloride: Synthesis, molecular structure characterization, and DFT computational studies

Abstract

The reaction of the tetramethylethylendiamine [(CH3)2NCH2CH2N(CH3)2] with SnCl2 in toluene provided the adduct dichloro-(1,2-bis(dimethylamino)ethane-N,N′)-tin(II) with a tetracoordinate metal center and pseudo-trigonal bipyramidal geometry with a stereochemically active unshared electron pair in its vertex. This compound was characterized by IR, NMR (1H, 13C, and 119Sn) and X-ray studies. The X-ray crystal structure of tin(II) complex shows just one of these three possible isomers. The relative energies of the three different isomers, HOMO and LUMO orbitals, and NMR chemical shifts were calculated, using the density functional theory in order to determine the coordination number. Keywords: Tin(II), TMEDA, X-ray, 119Sn NMR, DFT