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

Table 5. Excess Stabilization Energy (ESE, in Parentheses the Saturated Radical Used for Comparison), Delocalization Energy (ΔE_deloc) of the Radicals, and the Phosphine Analogues Spin Population at the P-Center (ρ_spin) for the Radicals at the ωB97X-D/6-311G** Level of Theory^a.

unsaturated radical	ESE (kcal·mol^–1)	n	ΔE_deloc(P) (Scheme 4) (kcal·mol^–1)	ΔE_deloc(PH) (Scheme 4) (kcal·mol^–1)	ρ_spin (e)
8	5.2 (vs 5)	0	20.7 (eq 5)	15.5 (eq 5)	0.744
12	10.1 (vs 9)	1	20.1 (eq 5)	10.0 (eq 5)	0.739
13	9.7 (vs 9)	1	20.2 (eq 6)	10.5 (eq 6)	0.697
18	8.5 (vs 14)	2	19.1 (eq 5)	11.6 (eq 5)	0.724
20	5.8 (vs 14)	2	21.1 (eq 6)	15.3 (eq 6)	0.729
21	7.8 (vs 14)	3	31.5 (eq 7)	23.7 (eq 7)	0.665

n is the number of CH₂ groups in the ring according to Scheme 4.

Table 5. Excess Stabilization Energy (ESE, in Parentheses the Saturated Radical Used for Comparison), Delocalization Energy (ΔEdeloc) of the Radicals, and the Phosphine Analogues Spin Population at the P-Center (ρspin) for the Radicals at the ωB97X-D/6-311G** Level of Theorya.