Erratum: How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective (J. Am. Chem. Soc. (2020) 142:22 (10102−10113) DOI: 10.1021/jacs.0c02390)

Thijs Stuyver*, Frank De Proft, Paul Geerlings, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalComment/debate

1 Scopus citations

Abstract

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, Habstraction 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 1R and 2P, the ionic structures 3-6, and the CT structures 7 and 8. The corrected Figure 1 is reproduced here. 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.

Original languageEnglish
Pages (from-to)5277
Number of pages1
JournalJournal of the American Chemical Society
Volume143
Issue number13
DOIs
StatePublished - 7 Apr 2021

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