Abstract
Simple molecular orbital theory in the form of the angular-overlap model is used to assess the changes in bond stabilization energy as a result of sp mixing as the angular geometry of a molecule changes. The results reproduce well qualitative aspects of the observed bond shortenings and elongations (described by Burgi, Dunitz, Murray-Rust, and colleagues) in Cjti, CZL, and D2d MX, molecules compared to Td, CZti MX, molecules compared to D3hr and C,, MX, molecules compared to D3h, A study of the Berry process highlights differences between five-coordinate transition-metal and main-group systems. A hierarchy of perturbations causing structural change is described.
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