Table 1.

Optimized geometries and comparative list of calculated bond distances and angles of intermediates.^[a]

entry	species	d(C2‐C3)	d(C2‐C4)	∡(C2‐C3‐C4)	Int2‐Int3[b]
1	24‐Int2	1.536	1.652	66.5	0.0
2	24‐In‐Int2	1.542	1.768	72.0	0.0
3	24‐Int3	1.555	2.549	115.4	7.6
4	24‐In‐Int3	1.538	2.548	115.9	−4.4
5	30‐Int4	1.758	1.561	57.4	–
6	30‐In‐Int4	2.213	1.566	44.9	–

[a] DFT calculations performed using InCl₃ as catalyst or L=PMe₃ for Au. Free energies in kcal mol⁻¹. Distances expressed in Å and angles in degrees. [b] Differences between free energies of (Int2, Int3) and (In‐Int2, In‐Int3).