Fig. 8: Calculated reaction pathways and free energy profiles for the regioselectivity of the ring-expansion process in ethanol solvent. | Communications Chemistry

Fig. 8: Calculated reaction pathways and free energy profiles for the regioselectivity of the ring-expansion process in ethanol solvent.

From: Switchable synthesis of natural-product-like lawsones and indenopyrazoles through regioselective ring-expansion of indantrione

Fig. 8: Calculated reaction pathways and free energy profiles for the regioselectivity of the ring-expansion process in ethanol solvent.The alternative text for this image may have been generated using AI.

DFT calculations were performed with B3LYP-D3(BJ)-SMD(ethanol)/[other:6-311++G(d,p);Cs: Lanl2DZ] //B3LYP-D3(BJ)/[other: 6-31G (d); Cs: Lanl2DZ] (for details see SI, Table S8).

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