. 2021 Mar 23;11(20):11793–11803. doi: 10.1039/d0ra08764e

The difference between the free energies of B_X–Ar and 10_X–Ar represented by ΔG_r (in kcal mol⁻¹) and HOMOs of B_X–Ar and 10_X–Ar and their difference represented by Δ_HOMO (in eV; X = NH, CH₂, O and S).

X	R	ΔG_r	HOMO (B_X–R)	HOMO (10_X–R)	Δ _HOMO
CH₂	^tBu	−11.9	−7.05	−7.31	+0.26
O	^tBu	−5.2	−7.54	−7.65	+0.11
S	Ar′	−3.2	−7.25	−7.31	−0.06
CH₂	Ar′	−3.1	−6.87	−6.96	−0.09
NH	Ar′	−2.1	−7.01	−7.04	−0.03
O	Ar′	+0.1	−7.29	−7.23	+0.06

The difference between the free energies of BX–Ar and 10X–Ar represented by ΔGr (in kcal mol−1) and HOMOs of BX–Ar and 10X–Ar and their difference represented by ΔHOMO (in eV; X = NH, CH2, O and S).