Table 5.

Mulliken charge distribution, Fukui function, and local softness corresponding to (0,1), (-1,2), and (1,2) charge and multiplicity of DAHA

Atom	Mulliken atomic charges			Fukui functions				Local softness
	N	N − 1	N + 1	fr+	fr-	∆f	fro	Sr+fr+	Sr-fr-	Srofro
C1	− 0.131	–0.123	0.032	0.163	–0.008	0.171	0.078	–0.091	0.005	–0.044
C2	–0.266	–0.280	1.549	1.815	0.014	1.801	0.915	–1.011	–0.008	–0.510
O3	–0.269	–0.093	–0.311	–0.042	–0.176	0.134	–0.109	0.023	0.098	0.061
O4	–0.168	–0.095	–0.196	–0.028	–0.073	0.045	–0.051	0.016	0.041	0.028
C5	–0.352	–0.372	–0.162	0.19	0.02	0.17	0.105	–0.105	–0.011	–0.058
N7	–0.386	–0.305	–0.378	0.008	–0.081	0.089	–0.037	–0.004	0.045	0.021
C8	0.080	0.079	0.452	0.372	0.001	0.371	0.187	–0.207	–0.001	–0.104
C14	–0.361	–0.382	–1.294	–0.933	0.021	–0.954	–0.456	0.520	–0.012	0.254
C17	–0.450	–0.498	0.887	1.337	0.048	1.289	0.693	–0.745	–0.027	–0.386
N22	–0.331	–0.130	–0.522	–0.191	–0.201	0.01	–0.196	0.106	0.112	0.109