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. 2026 May 4;65(19):10783–10791. doi: 10.1021/acs.inorgchem.6c01109

5.

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Theoretical calculations: (a) geometry-optimized model of Fc­( l -1) 2 (M06/Def2SVP/SMD­(THF) without Ph rings to reduce computational cost); (b) comparison of experimental and theoretical ECD spectra of Fc­( l -1) 2 and Fc 3 ( l -2) 2 (M06/Def2SVP/SMD­(THF)//ωB97XD/Def2SVP/SMD­(THF)); (c) comparison of experimental and theoretical ECD spectra of Fc­( l -1) 2 after electrochemical oxidation (M06/Def2SVP/SMD­(DCM)//ωB97XD/Def2SVP/SMD­(DCM); (d) HONTO and LUNTO for transition #4 (80% contribution) of Fc­( l -1) 2 ; (e) HONTO and LUNTO for transition #7 (76% contribution) of Fc­( l -1) 2 ; and (f) model of Fc 3 ( l -2) 2 with marked ROE interactions and structural dimensions.