Figure 33.

Lowest-energy structures of the Janus intermediate as seen in recent density functional theory computations from Hoeke and co-workers.¹²¹ Relative energies ΔE are provided in kJ/mol calculated at the BP86 level, as reported in ref (237), and hydride bond distances are indicated in Å. Experimental ¹H ENDOR spectroscopy only supports bridging hydride structures as shown in E₄(4H)^(a) and E₄(4H)^(c). Evaluation of ¹H hyperfine tensors favor parallel bridging hydrides (c). Reproduced with permission from ref (121). Copyright 2019 American Chemical Society.