Abstract
The reaction coordinate for the triple dissociation of glyoxal in the formation of the product H 2 + 2 CO can be rationalized by the rehybridization at the carbon centres. The CH bending motion results in a synchronous CO bond strengthening and CC bond weakening. This motion has a close analogy to the Mills-Nixon-type static structural distortion of the benzene ring annelated to a smaller ring. The annelated CC bond is lengthened with the concomitant adjacent phenyl CC bonds shortened. In both systems, the changes in the bond lengths are well correlated with the changes of the s character in the hybrid orbitals at the strained carbon centres from the NBO analysis.
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