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Si⋅⋅⋅H Interligand Interactions in Cobalt(V) and Iridium(V) Bis(silyl)bis(hydride) Complexes
Yevhen Horbatenko1, Sergei F Vyboishchikov1
1Institut de Química Computacional i Catàlisi, Campus de Montilivi, Universitat de Girona, 17071 Girona, Catalonia (Spain), Fax: (+34) 972-418356.
Abstract:
A series of bis(silyl)bis(hydride) cobalt complexes [Cp*Co(H)2 (SiR3 )2 ] (Cp*=pentamethylcyclopentadienyl; SiR3 =SiPh2 H, SiMe3 , SiH3 , SiF3 , SiCl3 , SiBr3 , Si(CF3 )3 ; Co1-Co7) as well as the analogous iridium complexes [Cp*Ir(H)2 (SiR3 )2 ] (SiR3 =SiEt3 , SiMe3 , SiH3 , SiF3 , SiCl3 , SiBr3 , Si(CF3 )3 ; Ir1-Ir7) were studied to detect possible residual Si⋅⋅⋅H interactions. Tests of several density functionals by comparison with coupled-cluster results indicate that the TPSSh functional performs better than B3LYP, BP86, M06, M06L, and PBEPBE. Based on molecular structures, as well as Wiberg bond indices and J(Si,H) spin-spin coupling constants as indicators of a possible Si⋅⋅⋅H interaction, at least two residual Si⋅⋅⋅H interactions in Co2, Co5, and all four possible Si⋅⋅⋅H interactions in Co3 and Co4 have been detected. Co6 and Co7 exhibit stronger Si⋅⋅⋅H bonding than the other complexes studied. On the contrary, the iridium complexes Ir1-Ir3 and Ir5-Ir7 are classical iridium(V) bis(silyl)bis(hydride) complexes with only rudimentary Si⋅⋅⋅H interactions, if any.
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