THEORETICAL-STUDY OF THE NATURE OF THE (ETA-5-CYCLOPENTADIENYL) DICARBONYLIRON ARENE BOND - SIGNIFICANCE OF THE PI INTERACTION Academic Article uri icon

abstract

  • The substituent-arene orbital interactions in 1,4-C6H4Fp2, where Fp = (5-C5H5)Fe(CO)2, are compared with the interactions in the series C6H4X2, X = BH2, NH2, CH2 and O, by using unparameterized Fenske-Hall molecular orbital calculations. Analysis of the MOs, the Mulliken populations of the fragments, and the overlap populations provides an understanding of the extent and nature of the relative and interactions between the arene and the various substituents. In our fragment analysis the interactions of the main-group fragments are compared easily with the interactions of the transition-metal fragment. Although it has been suggested that 1,4-C6H4Fp2 has a significant contribution from a quinone-like resonance structure, our study of the bonding reveals very little character in the Fe-arene bonds. 1993, American Chemical Society. All rights reserved.

published proceedings

  • ORGANOMETALLICS

author list (cited authors)

  • RICHARDSON, N. A., & HALL, M. B.

citation count

  • 3

complete list of authors

  • RICHARDSON, NA||HALL, MB

publication date

  • April 1993