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Theoretical study of the reactive intermediate Si2Me4[(η5-C5H4) Fe(CO)2] 2 2−


In two previous papers (Kinget al., J. Organomet. Chem. 19, 327, 1969; Pannellet al., Organometallics 9, 859, 1990), the synthesis and X-ray structure of the two tetramethyl disilyl complexes [(η5-C5H5) Fe(CO)2]2Si2Me4 (I) and Si2Me4[(η5-C5H4) Fe(CO)2CH3]2 (II) were reported. ComplexII is obtained fromI [2]. However, attempts to form other derivatives fromI have generally failed. In the chemical process to getII fromI, an intermediate complex, Si2Me4[(η5-C5H4) Fe(CO)2] 2 2− (III), is probably formed. This is similar to complexII without the two methyl groups bonded to the Fe atoms. Therefore, a theoretical study that may shed some light on the intermediate structure, stability, and reactivity is justified. We have developed theoretical studies consisting of extended Huckel electronic structure calculations on the simulated intermediate geometry. The results obtained from these calculations suggest that it might be stable enough to form during reactions of complexI. The more reactive sites, which suggest reaction alternatives, are pointed out.

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Author information

Correspondence to Jorge Cervantes.

Additional information

On sabbatical leave from Departamento de Química. Universidad Autónoma Metropolitana-Iztapalapa, 09340 D.F., México.

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Robles, J., Cervantes, J. Theoretical study of the reactive intermediate Si2Me4[(η5-C5H4) Fe(CO)2] 2 2− . J Inorg Organomet Polym 4, 79–84 (1994).

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Key words

  • Theoretical
  • extended Huckel
  • molecular mechanics
  • silyl organometallic complexes