. 2022 Mar 21;12(14):8674–8682. doi: 10.1039/d2ra01390h

Dissociation energies (E_dis, kcal mol⁻¹), I–N distances (d, Å) and N–I–N angles (α, °) at the M062X/def2-TZVP level of theory.

	1b	2b(syn)	2b (anti)	[I(quin)₂]⁺	[I(DMAP)₂]⁺
E _dis	126.8	119.8	119.6	179.7	181.8
d	2.273	2.305	2.301	2.288	2.245
α	180	173.8	180	180	180

Dissociation energies (Edis, kcal mol−1), I–N distances (d, Å) and N–I–N angles (α, °) at the M062X/def2-TZVP level of theory.