Visual valence bond rules for chemical reactions

Abstract.

A symmetry-adaptation rule of the valence bond structure for concerted reactions was developed within the bonded tableau valence bond formalism. According to a symmetry analysis of the valence bond structure segments accounting for the reaction, one can predict whether a chemical process is favored or unfavored. This method is based on conceptual resonance theory and the visual valence bond approach, without carrying out any explicitly theoretical calculations to know orbital details. Furthermore, by imposing a phase factor on each bonding pair, namely, the phase alternation postulate, the mechanisms of the concerted reactions can be easily outlined. These rules have been applied to organic and inorganic reactions including the participation of biradicals and species with multi-reference character.