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Second-order Jahn-Teller distortion provides a rigorous and first-principles approach to the distortion problem. The interactions between the HOMOs and LUMOs to afford a new set of molecular orbitals is an example of second-order Jahn-Teller distortion.
The Jahn–Teller effect (JT effect or JTE) is an important mechanism of spontaneous symmetry breaking in molecular and solid-state systems which has far-reaching consequences in different fields, and is responsible for a variety of phenomena in spectroscopy, stereochemistry, crystal chemistry, molecular and solid-state physics, and materials science.
English: A conceptual comparison of the Jahn-Teller and pseudo Jahn-Teller effects, showing the mutual relation of two potential energy surfaces (PES) in the two cases. . The number of PES is two in this picture but it can be more in actual molecular or solid-state syst
The pseudo Jahn–Teller effect (PJTE), occasionally also known as second-order JTE, is a direct extension of the Jahn–Teller effect (JTE) where spontaneous symmetry breaking in polyatomic systems (molecules and solids) occurs even when the relevant electronic states are not degenerate. The PJTE can occur under the influence of sufficiently ...
In this structure, the copper centers are octahedral. Most copper(II) compounds exhibit distortions from idealized octahedral geometry due to the Jahn-Teller effect , which in this case describes the localization of one d-electron into a molecular orbital that is strongly antibonding with respect to a pair of chloride ligands.
The term can also refer to octahedral influenced by the Jahn–Teller effect, which is a common phenomenon encountered in coordination chemistry. This reduces the symmetry of the molecule from O h to D 4h and is known as a tetragonal distortion.
Some mechanisms that allow it are angular momentum couplings, spin-orbit coupling, lattice distortions (Jahn–Teller effect), and other interactions described by crystal field theory. [ 1 ]
The octahedral ion [Fe(NO 2) 6] 3−, which has 5 d-electrons, would have the octahedral splitting diagram shown at right with all five electrons in the t 2g level. This low spin state therefore does not follow Hund's rule. High Spin [FeBr 6] 3− crystal field diagram