Correction to “How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective”

Page 10103. Figure 1 erroneously depicted 10 independent valence bond (VB) structures contributing to the state wave function throughout the H-abstraction reaction. In reality, H-abstraction reactions are representable by only 8 VB structures. Structures 9 and 10, which were designated as charge-transfer (CT) structures in the original figure, are in fact duplicates of ionic structures 4 and 6, respectively. Consequently, they should be removed from the figure: the full set of relevant VB structures consists of the Heitler–London structures 1_R and 2_P, the ionic structures 3–6, and the CT structures 7 and 8. The corrected Figure 1 is reproduced here.

Figure 1.

VB structure set contributing to the state wave function throughout the H-abstraction reaction. 1_R and 2_P are the covalent or Heitler–London (HL) structures describing the H–SiH₃ bond in the reactant (R) and the H–CH₃ bond in the product (P), respectively. The remaining structures (3–8) are ionic and charge-transfer (CT) structures, which mix into the wave function to a variable extent throughout the transformation.

With the corrected Figure 1, the discussion of the CT structures (pages 10104–10105) should refer to structures 7 and 8, instead of structures 7–10.