Fig. 7: Bond order calculation. | Communications Chemistry

Fig. 7: Bond order calculation.

From: Diels–Alder reactions and electrophilic substitutions with atypical regioselectivity enable functionalization of terminal rings of anthracene

Fig. 7

Bond orders (BOs) according to Pauling characterizing the mechanisms in the computationally analyzed Diels-Alder reactions (fully optimized structures obtained at the B3LYP-D3/6-31 G** level of theory, for further details, see Supplementary Computational Studies): a) BOs of transition state structures of reactions of D with 1a-e. b) BOs of transition state structures of B with 1a-e. Color coding: yellow squares C9-C10 product, blue circles C1-C4 product.

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