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Viable approaches for the reaction of EC2 leading to 3a and 4a. Newmann projections for TS2a–d are given along the C2–C6 bond. Breaking and forming bonds are colored red. θ refers to the C7–C6–C2–C3 dihedral angle. Relative free energy values (in brackets) are given in kilocalories per mole (for details, see the Supporting Information).
