Laplacian of the electronic charge distribution in transition metal complexes: a progress report Conference Paper uri icon

abstract

  • We report results of theoretical investigations of the topology of the Laplacian of the electronic charge distribution, V2(r), for systems containing transition metal atoms. We also report key properties of the atoms in the molecules, as defined by Bader's Quantum Theory of Atoms in Molecules. The systems studied in the present work are Cr(CO)6, Fe(CO)5, Ni(CO)4, VOCl3, and CrO2Cl2. The results are used to provide coarse, but model-independent, descriptions of the electronic structure of these systems.We also show that the results of such investigations are useful in extending a modified version of Gillespie's VSEPR model of molecular geometry in such a way that the geometries of molecules containing transition metal atoms may be predicted with a simple set of rules, these rules being derived from physical properties of the molecule.

published proceedings

  • Transactions of the American Crystallographic Association

author list (cited authors)

  • MacDougall, P. J., & Hall, M. B.

complete list of authors

  • MacDougall, PJ||Hall, MB

publication date

  • December 1990