Multiconfigurational study of tetrasilacyclobutadiene cobalt complex

COMP 95

Sarom Sok, sarom@si.fi.ameslab.gov, Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA 50011-3020 and Mark S. Gordon, mark@si.fi.ameslab.gov, Department of Chemistry/Scalable Computing Laboratory, Iowa State University & Ames Laboratory, 201 Spedding Hall, Ames, IA 50011.
Recently, Sekiguchi et. al reported the synthesis and properties of the first stable cobalt complex containing the η4-ligand tetrasilacyclobutadiene. X-ray crystallography data indicates the presence of a four-membered silicon ring system analogous to cyclobutadiene. It is known that silicon is reluctant to form double bonds due to the difference in the radial extent of the 3s and 3p orbitals. In this work, the structure and bonding of tetrasilacyclobutadiene cobalt complex is investigated at the FORS/TZV(d) level of theory. The role of the transition metal and steric groups is discussed.
 

Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007