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Theoretical calculations on the electron density distribution of chromium benzene tricarbonyl are reported. A new method of including thermal smearing into static deformation density maps is used to produce theoretical dynamic deformation density maps of chromium benzene tricarbonyl which are directly compared to experimental maps. This comparison shows that a number of problems remain in the experimental electron deformation density of this complex. The changes in the electron distribution around the chromium are inconsistent with the theoretical deformation density maps and seem to be too large to be explained as an effect that would result from thermal smearing. Also the pattern of electron gain and loss around the chromium in one experimental study is difficult to explain in simple chemical terms and suggests that perhaps these peaks may be representative of the ghost peaks found by other researchers. This study shows that accurate calculations can aid in the interpretion of experimental deformation densities. 1985, American Chemical Society. All rights reserved.
Journal of the American Chemical Society
author list (cited authors)
Kok, R. A., & Hall, M. B.