The simulator demonstrates how a degenerate eg orbital pair in an octahedral copper(II) complex splits in energy as the octahedron is distorted along its z-axis, and how that split, combined with uneven electron filling, produces a net energy minimum at a non-zero, non-symmetric geometry rather than at the perfectly symmetric octahedron.
Choose a d-electron configuration to load into the octahedral complex, then drag the axial distortion slider to stretch or compress the two axial bonds while watching the d-orbital energy-level diagram split apart in real time. Switch between the elongation and compression pathways to compare the depth of each energy well, and open the spectrum and EPR panels to see how the distortion reshapes the predicted optical absorption band and magnetic anisotropy.
Dropdown to select metal ion and d-electron configuration; slider to control axial distortion magnitude; toggle to switch between elongation and compression pathways; toggle to show or hide the d-orbital splitting diagram, optical absorption spectrum, and EPR anisotropy panels.
Some Jahn-Teller-distorted copper(II) complexes elongate their axial bonds so far, sometimes beyond 2.4 angstroms compared to roughly 2.0 angstroms equatorially, that the axial ligands become only weakly bound, effectively blurring the boundary between six-coordinate octahedral and four-coordinate square-planar geometry.
The simulator demonstrates how a degenerate eg orbital pair in an octahedral copper(II) complex splits in energy as the octahedron is distorted along its z-axis, and how that split, combined with uneven electron filling, produces a net energy minimum at a non-zero, non-symmetric geometry rather than at the perfectly symmetric octahedron.
The simulator demonstrates how a degenerate eg orbital pair in an octahedral copper(II) complex splits in energy as the octahedron is distorted along its z-axis, and how that split, combined with uneven electron filling, produces a net energy minimum at a non-zero, non-symmetric geometry rather than at the perfectly symmetric octahedron.
Choose a d-electron configuration to load into the octahedral complex, then drag the axial distortion slider to stretch or compress the two axial bonds while watching the d-orbital energy-level diagram split apart in real time. Switch between the elongation and compression pathways to compare the depth of each energy well, and open the spectrum and EPR panels to see how the distortion reshapes the predicted optical absorption band and magnetic anisotropy.
Some Jahn-Teller-distorted copper(II) complexes elongate their axial bonds so far, sometimes beyond 2.4 angstroms compared to roughly 2.0 angstroms equatorially, that the axial ligands become only weakly bound, effectively blurring the boundary between six-coordinate octahedral and four-coordinate square-planar geometry.