Understanding the Jahn–Teller Effect in Octahedral Transition-Metal Complexes: A Molecular Orbital View of the Mn(β-diketonato)3 Complex

• Autores: Roxanne Freitag, Jeanet Conradie
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 90, Nº 12, 2013, págs. 1692-1696
• Idioma: inglés
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• Resumen

  • Density functional theory calculations are utilized to calculate and visualize the compression and elongation Jahn–Teller distortion in selected Mn(β-diketonato)3 complexes. Students often struggle to understand this effect, due to the lack of visualization of the repulsion effect between charges on the metal and the axial ligands. Here, a visualization of the molecular orbitals involved in the elongation and compression Jahn–Teller distortion provides a great understanding of the effect.