Table 11. Local Reactivity Descriptors for Compound 4(o) in Terms of Fukui Function Using DFT/B3LYP/6-311G + + (d, p) Level of Theory.

atom	qk (N)	qk (N + 1)	fk+	fk-	fk0
C1	–0.151310	–0.38542	–0.401360	0.250047	0.007970
C2	–0.092970	0.42033	0.249521	–0.342490	0.085405
C3	0.238183	–0.47370	–0.483440	0.721625	0.004871
C4	0.184695	–0.22889	–0.304330	0.489020	0.037720
C5	–0.362620	0.29922	0.587872	–0.950490	–0.144325
C6	0.174867	–0.12933	–0.309850	0.484712	0.090258
C7	0.312993	0.10023	0.122315	0.190678	–0.011042
C8	0.018006	0.23488	0.088316	–0.070310	0.073283
C9	–0.081770	0.11073	0.221697	–0.303470	–0.055486
C10	–0.054300	0.09544	–0.083020	0.028717	0.089229
C11	0.218577	–0.13781	–0.092950	0.311523	–0.022431
N12	–0.355590	0.29693	0.247717	–0.603310	0.024607
N13	–0.378090	0.08790	0.007784	–0.385870	0.040059
C14	0.061015	–0.355810	–0.393740	0.454753	0.018966
C15	0.104763	0.091094	0.097453	0.007310	–0.003180
C16	–0.163560	0.659550	0.587435	–0.750990	0.036058
C17	0.119294	–0.270240	–0.435790	0.555082	0.082774
C18	0.033791	0.474118	0.331978	–0.298190	0.071070
C19	0.210717	–0.463470	–0.462950	0.673667	–0.000261
C20	–0.217070	–0.798400	–0.934870	0.717799	0.068236
C21	0.364037	–0.545010	–0.431450	0.795488	–0.056778
C22	0.128279	0.214642	0.058900	0.069379	0.077871
C23	0.138569	0.009307	–0.145230	0.283802	0.077270
O24	–0.344970	–0.018290	–0.188560	–0.156420	0.085135
O25	0.201408	1.660380	1.485765	–1.284360	0.087308
C26	0.114567	0.167997	0.018904	0.095663	0.074547
N27	0.123946	–0.227000	–0.256400	0.380350	0.014704
O28	–0.229870	0.098736	–0.026610	–0.203250	0.062675
O29	–0.315590	0.011858	–0.155120	–0.160470	0.083489