Using Extended Hückel Theory as a Platform To Introduce Jahn Teller Distortion: The Spontaneous Distortion of 1,3,5,7-Cyclooctatetraene from a Perfect Octagon

• Autores: Karl Sohlberg, Xiang Liu
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 90, Nº 4, 2013, págs. 463-469
• Idioma: inglés
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• Resumen

  • Herein, a slightly enhanced version of extended Hückel molecular orbital theory is applied to demonstrate the spontaneous distortion of 1,3,5,7-cyclooctatetraene from a perfect octagon, a consequence of the Jahn-Teller effect. The exercise is accessible to students who have been introduced to basic quantum mechanics and extended Hückel molecular orbital theory and is easily implemented with widely available algebraic manipulation software such as Maple or Mathematica. This exercise is suitable for inclusion in the physical chemistry curriculum at the upper-level undergraduate or introductory graduate level.