Experimental and theoretical studies of the triphenyltin(IV) chloride adduct of pyridine-2-ethanol

Abstract: In this paper, we have reported adduct complex structure of triphenyltin(IV) chloride and pyridine-2-ethanol as a novel triorganotin complex, which was prepared by the reaction of Ph3SnCl with pyridine-2-ethanol. The complex was characterized by elemental analysis, mass spectrometry, and IR, 1H, 13C and 119Sn NMR spectroscopies. The molecular structure was determined by single crystal X-ray analysis. Complex adapts trigonal–bipyramidal geometry with trigonality index τ =0.88; the phenyl substituents on tin occupying the equatorial positions and the oxygen and chlorine atoms taking up the axial positions. DFT calculations of adduct complex compound of triphenyltin(IV) chloride and pyridine-2-ethanol ligand as a monomeric and dimeric forms at the B3LYP/6-31G (d, p) level using effective core potential with consideration of relativistic effects for stannous have been performed. Theoretical investigation of dimeric form of complex, which exists in the crystal structure, shows the stabilization role of intermolecular hydrogen bonding in this system. [Copyright &y& Elsevier]