Shape and spin state in four-coordinate transition-metal complexes: the case of the d(6) configuration.
Generalized polyhedral interconversion coordinates are defined within the framework of Avnir's continuous shape measures. The application of such interconversion coordinates to the study of the potential energy surfaces that define the stereochemical choice in four-coordinate transition metal complexes with different spin states is presented, and the correlation between potential energy curves and distribution of experimental structures along the tetrahedron to square interconversion path is shown for the case of the d(6) transition-metal complexes.
Cirera
Jordi
J
Departament de Química Inorgànica and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.
Ruiz
Eliseo
E
Alvarez
Santiago
S