COMPARISON OF ISOLOBAL FRAGMENTS - BONDING OF TRICARBONYLIRON AND CYCLOPENTADIENYLCOBALT TO CYCLOBUTADIENE AND CYCLOPENTADIENONE

abstract

• Generalized molecular orbital and configuration interaction calculations are reported for (4-C4H4)Fe(CO)3, (4-C4H4)Co(5-C5H5), (4-C4H4CO)Fe(CO)3, and (4-C4H4CO)Co(5-C5H5). The results suggest that Co(C5H5) bonds more strongly to the C4H4 ligand than to the C4H4CO ligand, while the opposite behavior is seen for Fe(CO)3. Both Co complexes have a more covalent diene-M bond than the Fe complexes. Deformation density plots suggest that previous conclusions concerning how the two isolobal fragments Fe(CO)3 and Co(C5H5) perturb the C-C bonds in a 1,3-diene may be inacccurate. 1984, American Chemical Society. All rights reserved.

authors

• Hall, Michael

published proceedings

• ORGANOMETALLICS

author list (cited authors)

• CHINN, J. W., & HALL, M. B.

citation count

• 18

complete list of authors

• CHINN, JW||HALL, MB

publication date

• February 1984

publisher

• American Chemical Society (ACS)  Publisher

published in

• Organometallics  Journal

keywords

• 34 Chemical Sciences
• 3407 Theoretical And Computational Chemistry

Digital Object Identifier (DOI)

• 10.1021/om00080a021

start page

• 284

end page

• 288

volume

• 3

issue

• 2

URL

• https://doi.org/10.1021/om00080a021