Formation of the silylene-bridged complex Fe2(CO)6(μ2-SiCl2)3 from cis-Fe(CO)4(SiCl3)2: an experimental and computational study

Thermolysis of cis -Fe(CO) 4 (SiCl 3 ) 2 results in the formation of the novel compound Fe 2 (CO) 6 (μ 2 -SiCl 2 ) 3 , which was characterized by single crystal X-ray diffraction. Density functional theory calculations were carried out to elucidate possible reaction steps leading to the formation of Fe 2 (CO) 6 (SiCl 2 ) 3 , including CO dissociation and chlorine abstraction by a SiCl 3 radical generated from homolytic Fe–Si bond cleavage involving a singlet–triplet intersystem crossing. Graphical abstract