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. 2024 Mar 13;2(4):143–150. doi: 10.1021/prechem.3c00121

Figure 8.

Figure 8

(a) Molecular strain energy for A2B and A3 calculated and visualized using StrainViz and (b) relative Gibbs free energy diagram of the ferrocenyl rotational barriers in A3 (B3LYP/SDD, 6-31g(d); Transition State: Ts; Metastable State: Ms.).