. 2022 Mar 15;8(3):e09087. doi: 10.1016/j.heliyon.2022.e09087

Table 7.

Local Fukui functions, local softness, local electrophilicity, dual Fukui functions, dual local softness and dual local philicity for three studied molecules SSBO, SSBM and SSBP.

	No.	$f_{k}^{+}$	$f_{k}^{-}$	Δf_k	$σ_{k}^{+}$	$σ_{k}^{-}$	Δσ_k	$ω_{k}^{+}$	$ω_{k}^{-}$	Δω_k
SSBO	N1	0.013	0.033	−0.020	0.003	0.008	0.0054	0.040	0.103	−0.063
	N2	−0.013	0.033	−0.046	−0.003	0.008	0.012	−0.040	0.103	−0.143
	N3	0.183	0.009	0.173	0.0489	0.003	0.046	0.572	0.031	0.541
	N4	0.183	0.009	0.173	0.049	0.003	0.046	0.572	0.031	0.541
	O5	0.124	0.108	0.015	0.033	0.029	0.004	0.387	0.339	0.048
	O6	0.136	0.102	0.034	0.036	0.027	0.009	0.425	0.319	0.106
	O7	0.123	0.092	0.031	0.033	0.025	0.008	0.384	0.288	0.095
	O8	0.099	0.084	0.015	0.026	0.022	0.004	0.309	0.262	0.048
	C9	0.095	0.043	0.052	0.025	0.011	0.014	0.296	0.134	0.162
	C10	0.095	0.043	0.052	0.025	0.011	0.014	0.296	0.134	0.162
	C11	0.014	−0.015	0.028	0.008	−0.004	0.011	0.044	−0.045	0.089
	C12	0.169	0.049	−0.032	−0.008	0.013	−0.021	0.053	0.152	−0.099
	C13	0.006	0.008	−0.002	−0.000	0.002	−0.003	0.020	0.025	−0.005
	C14	0.039	0.054	−0.015	−0.004	0.014	−0.018	0.120	0.168	−0.048
	C15	0.012	0.034	−0.022	−0.006	0.009	−0.015	0.037	0.105	−0.068
	C16	0.046	0.095	−0.049	−0.013	0.025	−0.038	0.145	0.298	−0.153
SSBM	N1	3.314	0.041	3.274	0.874	0.011	0.863	10.236	0.128	10.109
	N2	3.314	0.041	3.274	0.885	0.011	0.874	10.364	0.128	10.236
	N3	3.645	0.014	3.631	0.973	0.004	0.969	11.398	0.045	11.354
	N4	3.646	0.014	3.631	0.973	0.004	0.969	11.399	0.045	11.354
	O5	4.318	0.099	4.218	1.153	0.027	1.126	13.502	0.312	13.189
	O6	4.288	0.102	4.186	1.145	0.027	1.118	13.408	0.319	13.089
	O7	4.288	0.102	4.186	1.145	0.027	1.118	13.408	0.319	13.089
	O8	4.318	0.099	4.218	1.153	0.027	1.126	13.502	0.312	13.189
	C9	2.852	0.019	2.833	0.762	0.005	0.756	8.919	0.062	8.858
	C10	2.852	0.019	2.833	0.762	0.005	0.756	8.919	0.062	8.858
	C11	−3.044	0.033	−3.077	−0.821	0.009	−0.830	−9.517	0.101	−9.618
	C12	−2.979	0.143	−3.121	−0.833	0.038	−0.871	−9.314	0.446	−9.774
	C13	−3.118	−0.029	−3.089	−0.825	−0.008	−0.817	−9.749	−0.089	−9.660
	C14	−3.002	0.185	−3.187	−0.851	0.049	−0.901	−9.387	0.579	−9.966
	C15	−2.967	−0.006	−2.961	−0.791	−0.002	−0.789	−9.278	−0.019	−9.259
	C16	−3.082	0.061	−3.143	−0.839	0.016	−0.856	−9.637	0.192	−9.829
SSBP	N1	3.227	0.037	3.189	0.862	0.009	0.852	10.090	0.116	9.974
	N2	3.264	0.037	3.227	0.871	0.009	0.862	10.207	0.116	10.090
	N3	3.675	0.021	3.654	0.981	0.007	0.977	11.493	0.067	11.426
	N4	3.675	0.021	3.654	0.981	0.0057	0.976	11.493	0.067	11.426
	O5	4.199	0.104	4.096	1.121	0.028	1.094	13.132	0.324	12.809
	O6	4.195	0.099	4.097	1.120	0.026	1.094	13.119	0.308	12.811
	O7	4.196	0.100	4.096	1.120	0.027	1.094	13.122	0.314	12.809
	O8	4.199	0.102	4.097	1.121	0.027	1.094	13.129	0.318	12.811
	C9	−0.788	−2.788	2.000	−0.210	−0.744	0.534	−2.464	−8.718	6.254
	C10	−0.788	−2.788	2.000	−0.210	−0.744	0.534	−2.464	−8.718	6.254
	C11	−3.026	−0.028	−2.998	−0.800	−0.007	−0.793	−9.461	−0.087	−9.374
	C12	−3.029	0.047	−3.077	−0.822	0.0126	−0.834	−9.475	0.148	−9.623
	C13	−3.082	−0.019	−3.063	−0.818	−0.005	−0.813	−9.637	−0.059	−9.579
	C14	−3.007	0.061	−3.068	−0.819	0.016	−0.836	−9.402	0.192	−9.594
	C15	−3.238	−0.167	−3.071	−0.819	−0.0447	−0.775	−10.125	−0.523	−9.602
	C16	−2.811	0.122	−2.932	−0.783	0.033	−0.815	−8.789	0.381	−9.169

$σ_{k}^{\pm} = σ . f_{k}^{\pm}$ ; $ω_{k}^{\pm} = ω . f_{k}^{\pm}$ .