Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex

Dissolution of [CpRu(PPh3)(SC4H8)(2)]CF3SO3 in thietane/CH2Cl2 with stirrin g yields the title compound [CpRu(PPh3)-(SC3H6)(2)]CF3SO3 (I). The single c rystal X-ray structure shows a disparity in the puckering of the two thieta nes. One thietane ligand is near-planar, with torsion angles of +/- 1.5(5)d egrees for CSCC and +/- 1.8(4)degrees for CCCS; the second thietane ligand of I has torsion angles of +/- 21.0(4)degrees for CSCC and +/- 25.0(3)degre es for CCCS. Compound I contains both the largest and the smallest torsion angles for any complex reported. Theoretical calculations were carried out for both thietane and for I using the GAMESS and GAUSSIAIN 98 packages. (C) 2001 Elsevier Science B.V. All rights reserved.