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

by Nave, Paul M.; Draganjac, Mark; Ward, Bryon; Cordes, A. Wallace; Barclay, Tosha Madeva; Cundari, Thomas R.; Carbó, Jorge Juan; Maseras, Feliu

Dissolution of [CpRu(PPh3)(SC4H8)(2)]CF3SO3 in thietane/CH2Cl2 with stirring yields the title compound [CpRu(PPh3)-(SC3H6)(2)]CF3SO3 (I). The single crystal X-ray structure shows a disparity in the puckering of the two thietanes. One thietane ligand is near-planar, with torsion angles of +/- 1.5(5)degrees 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)degrees 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.

Journal
Inorganica Chimica Acta
Volume
316
Issue
1-2
Year
2001
Start Page
13
ISBN/ISSN
1873-3255; 0020-1693
DOI
10.1016/S0020-1693(01)00355-3