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Journal of the American Chemical Society
to any of these calculations leads to massive underestimations in the C-C
BDEs (see Supporting Information for additional information). These ob-
servations will be expanded upon in a future report.
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8) Computations were carried out with B3LYP-D3/6-311G(d,p). This ap-
7
(
proach significantly overestimates the C-C BDEs for which comparison to
experiment is possible (8A and 8B) due to an overestimation of the disper-
sion interactions between the trimethylsilyl and t-butyl groups with neigh-
boring aryl rings. Omission of these substituents brings the C8-C8’ BDE
into good agreement with experiment. Omission of dispersion corrections
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