Abstract
AbstractThe neutral hexacoordinate silicon(IV) complex cis‐[(acac)2Si(NCO)2] (cis‐8; acac = acetylacetonato‐O, O) was synthesized, starting from Si(NCO)4. Compound cis‐8 was structurally characterized in the solid state (13C, 15N, and 29Si MAS NMR; crystal structure analysis) and in solution (1H, 13C, and 29Si NMR). The experimental investigations were complemented by computational studies (RI‐MP2 geometry optimizations of cis‐8 and trans‐8 and of the corresponding cyanato‐O isomers cis‐[(acac)2Si (OCN)2] (cis‐9) and trans‐[(acac)2Si(OCN)2] (trans‐9); calculations of the 29Si NMR chemical shifts of cis‐8, trans‐8, cis‐9 and trans‐9 using the optimized structures).
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