Abstract
The linear combination of fragment configurations approach is used in order to construct qualitative potential energy surfaces. The interaction of diabatic surfaces and the formation of reaction barriers and intermediates are discussed. The method is utilized to classify chemical reactions according to the polarity interrelationship between the lowest charge transfer (D+A-) and no bond (DA) diabatic surfaces. The effect of polarity on barrier height, decay efficiency, and reaction selectivity is discussed. Experimental evidence is provided in support of the predictions.
| Original language | English |
|---|---|
| Pages (from-to) | 1-8 |
| Number of pages | 8 |
| Journal | Journal of the American Chemical Society |
| Volume | 100 |
| Issue number | 1 |
| DOIs | |
| State | Published - 1978 |
| Externally published | Yes |