Generalized molecular orbital calculations on the ground and ionic states of (.eta.4-cyclobutadiene)tricarbonyliron(0) Academic Article uri icon


  • Generalized molecular orbital calculations with configuration interaction are reported for (η4-C4H4)Fe(CO)3 and several of its low-lying ionic states. The results provide insight into the cyclobutadiene-metal bonding and suggest rather strong polarization of the six electrons in the cyclobutadiene-metal bond toward cyclobutadiene. Calculations on the ionic states resolve the longstanding discrepancy between the experimental assignments and the results of ab initio calculations. Differential electron correlation is shown to be important in determining the order of the low-lying ionic states. © 1983, American Chemical Society. All rights reserved.

author list (cited authors)

  • Chinn, J. W., & Hall, M. B.

citation count

  • 19

publication date

  • September 1983