Henry Rzepa's Blog

I am on a mission to persuade my colleagues that the statistical analysis of crystal structures is a useful teaching tool.  One colleague asked for a demonstration and suggested exploring the classical Jahn-Teller effect (thanks Milo!). This is a geometrical distortion associated with certain molecular electronic configurations, of which the best example is illustrated by octahedral copper complexes which have a d⁹ electronic configuration. The e_g level shown below is occupied by three electrons and which can therefore distort in one of two ways to eliminate the e_g degeneracy by placing the odd electron into either a x²-y² or a z² orbital. Here I explore how this effect can be teased out of crystal structures.

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