TY - JOUR
T1 - Erratum
T2 - 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)
AU - Stuyver, Thijs
AU - De Proft, Frank
AU - Geerlings, Paul
AU - Shaik, Sason
N1 - Publisher Copyright:
© 2021 American Chemical Society. All rights reserved.
PY - 2021/4/7
Y1 - 2021/4/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85104047174&partnerID=8YFLogxK
U2 - 10.1021/jacs.1c02773
DO - 10.1021/jacs.1c02773
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C2 - 33761248
AN - SCOPUS:85104047174
SN - 0002-7863
VL - 143
SP - 5277
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 13
ER -