. 2020 Sep 9;11(11):1275–1284. doi: 10.1039/d0md00097c

The Mulliken charge (Q_c) of neutral and anionic forms, electrophilic Fukui function (f_c⁺), global electrophilicity (ω) and local electrophilicity (ω_c⁺) were computed for the compound set from which the respective pK_i against Cz was measured.

Compound (Neq)	Q _C,Neutral	Q _C,anion	f _c ⁺	ω (eV)	ω _c ⁺ (eV)	pK_i^Cz
500	0.321	0.332	0.0108	0.183	0.0020	6.3
539	0.045	0.050	0.0048	0.136	0.0006	5
615	0.835	0.833	−0.0015	0.199	−0.0003	4
646	0.045	0.049	0.0040	0.130	0.0005	4.7
652	−0.027	−0.044	−0.0179	0.131	−0.0023	3.7
653	0.081	0.071	−0.0105	0.135	−0.0014	4.6
654	−0.023	−0.026	−0.0025	0.148	−0.0004	3.9
655	0.315	0.333	0.0183	0.087	0.0016	5.2
656	0.574	0.580	0.0051	0.177	0.0009	5.4
657	−0.036	−0.063	−0.0270	0.164	−0.0044	3.4
673	0.045	0.049	0.0040	0.128	0.0005	5
675	0.125	0.127	0.0030	0.238	0.0007	5
677	0.515	0.537	0.0221	0.183	0.0041	8.7
690	0.518	0.536	0.0181	0.189	0.0034	8.8

The Mulliken charge (Qc) of neutral and anionic forms, electrophilic Fukui function (fc+), global electrophilicity (ω) and local electrophilicity (ωc+) were computed for the compound set from which the respective pKi against Cz was measured.