. 2022 Oct 4;61(41):16266–16281. doi: 10.1021/acs.inorgchem.2c01968

Table 4. Excess Stabilization Energy (ESE, in Parentheses the Saturated Radical Used for Comparison), Delocalization Energy (ΔE_deloc) of the Radicals, and the Phosphine Analogues as well as Spin Population at the P-Center (ρ_spin) of the Radicals at the ωB97X-D/6-311G** Level^a.

unsaturated radical	ESE (kcal·mol^–1)	n	ΔE_deloc (P^•) (eq 4) (kcal·mol^–1)	ΔE_deloc (PH) (eq 4) (kcal·mol^–1)	ρ_spin (e)
2	7.6 (vs 1)	0	–6.6	–14.2	0.922
4	4.8 (vs 3)	1	7.1	2.3	0.872
6	6.9 (vs 5)	2	10.6	3.7	0.837
10	4.6 (vs 9)	3	10.3	5.7	0.834
15	3.1 (vs 14)	4	10.1	6.9	0.846

n is the number of CH₂ groups in the ring according to Scheme 2.

Table 4. Excess Stabilization Energy (ESE, in Parentheses the Saturated Radical Used for Comparison), Delocalization Energy (ΔEdeloc) of the Radicals, and the Phosphine Analogues as well as Spin Population at the P-Center (ρspin) of the Radicals at the ωB97X-D/6-311G** Levela.