Table 4 L-hyoscyamine Fukui functions (local reactivity indices).

From: Modeling the functionalized genistein-hyoscyamine derivatives

Atom	Fukui functions of L-hyoscyamine
Atom	q(N)	q(N + 1)	q(N−1)	f−	f+	F0	CDD
1(O)	−0.099	−0.099	−0.095	0.005	0.000	0.002	−0.005
2(O)	−0.258	−0.271	−0.228	0.030	0.013	0.022	−0.017
3(O)	−0.227	−0.236	−0.207	0.020	0.009	0.015	−0.011
4(N)	−0.104	−0.106	0.070	0.174	0.001	0.088	−0.173
5(C)	0.019	0.015	0.036	0.017	0.004	0.011	−0.013
6(C)	0.018	0.013	0.036	0.018	0.005	0.011	−0.013
7(C)	−0.064	−0.072	−0.041	0.023	0.008	0.016	−0.015
8(C)	−0.065	−0.074	−0.042	0.023	0.010	0.016	−0.014
9(C)	−0.067	−0.072	−0.057	0.011	0.004	0.007	−0.006
10(C)	−0.064	−0.069	−0.053	0.011	0.005	0.008	−0.007
11(C)	0.055	0.053	0.056	0.001	0.001	0.001	0.000
12(C)	−0.053	−0.070	−0.014	0.039	0.018	0.028	−0.021
13(C)	0.207	0.201	0.216	0.009	0.005	0.007	−0.004
14(C)	−0.029	−0.034	−0.022	0.007	0.005	0.006	−0.003
15(C)	−0.003	−0.007	0.021	0.024	0.004	0.014	−0.020
16(C)	0.017	0.009	0.029	0.012	0.008	0.010	−0.004
17(C)	−0.046	−0.062	−0.021	0.025	0.017	0.021	−0.008
18(C)	−0.044	−0.050	−0.034	0.010	0.006	0.008	−0.004
19(C)	−0.043	−0.064	−0.019	0.024	0.021	0.022	−0.003
20(C)	−0.042	−0.058	−0.019	0.023	0.016	0.019	−0.008
21(C)	−0.045	−0.064	0.002	0.047	0.019	0.033	−0.028
22(H)	0.037	0.011	0.059	0.022	0.026	0.024	0.004
23(H)	0.037	−0.007	0.059	0.021	0.044	0.033	0.023
24(H)	0.035	0.023	0.060	0.025	0.012	0.018	−0.013
25(H)	0.029	−0.013	0.050	0.021	0.042	0.031	0.021
26(H)	0.029	−0.026	0.050	0.021	0.055	0.038	0.034
27(H)	0.032	0.015	0.057	0.025	0.017	0.021	−0.008
28(H)	0.034	0.021	0.055	0.021	0.013	0.017	−0.009
29(H)	0.032	0.016	0.045	0.012	0.017	0.015	0.004
30(H)	0.036	0.023	0.047	0.011	0.012	0.012	0.001
31(H)	0.033	0.012	0.055	0.021	0.021	0.021	−0.001
32(H)	0.032	0.028	0.040	0.008	0.004	0.006	−0.004
33(H)	0.036	−0.002	0.067	0.032	0.037	0.035	0.006
34(H)	0.035	−0.010	0.067	0.031	0.046	0.039	0.014
35(H)	0.020	−0.026	0.074	0.054	0.047	0.050	−0.007
36(H)	0.052	0.014	0.063	0.010	0.039	0.024	0.028
37(H)	0.028	−0.002	0.042	0.014	0.030	0.022	0.016
38(H)	0.042	0.028	0.054	0.012	0.014	0.013	0.002
39(H)	0.042	−0.035	0.057	0.015	0.077	0.046	0.062
40(H)	0.042	0.032	0.048	0.006	0.010	0.008	0.003
41(H)	0.138	0.127	0.145	0.008	0.011	0.009	0.003
42(H)	0.045	−0.032	0.064	0.018	0.077	0.048	0.059
43(H)	0.046	0.011	0.061	0.016	0.035	0.025	0.019
44(H)	0.045	−0.001	0.067	0.022	0.046	0.034	0.024

Electrophilic (F−), nucleophilic (F+), and radical attacks (F0). f− = qk(N)−qk(N − 1); f + = qk(N + 1)−qk(N); and f0 = qk(N + 1)−qk(N − 1). qk represents the electron population at the kth atom in a neutral (N), anionic (N + 1), or cationic (N − 1) species.
Significant values are given in bold.

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Table 4 L-hyoscyamine Fukui functions (local reactivity indices).

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