The structure of silyl cyclopentadienes

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Calculations have been made in the MNDO approximation of the structures and energies of three isomeric forms of (η 1-C 5H 5)SiR 3 (R = H, Me) and of (η 5-C 5H 5)SiR 3, together with potential energy curves for the folding of the C 5 ring in 5-R 3SiC 5H 5; all the η 1 species have planar C 5rings at equilibrium. In addition (1,2) and (1,3) shift mechanisms have been investigated for migration of both SiH 3 and hydrogen in (η 1-C 5H 5)SiH 3: the lowest energy pathway in each case is the (1,2) shift mechanism; structures and energies of the transition states are reported.