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. Author manuscript; available in PMC: 2022 Oct 27.
Published in final edited form as: J Am Chem Soc. 2021 Oct 15;143(42):17793–17805. doi: 10.1021/jacs.1c08912

Table 3.

DFT-derived bond lengths of the vinyl fragments of the S = 0 and S = 1 metallacycles. Bond lengths are reported in Å.

graphic file with name nihms-1751943-t0002.jpg
RKS S = 0 BS(3,1)//
BS(3,1)		 UKS
S = 1		 UKS
S = 2
C(1)-C(2) 1.39 1.41 1.42 1.42
C(2)-C(3) 1.41 1.40 1.41 1.39
Fe-C(1) 2.17 2.12 2.12 2.13
Fe-C(2) 2.11 2.13 2.11 2.18
Fe-C(3) 2.16 2.27 2.25 2.37