A comparison of the chemical reactivity of naringenin calculated with the M06 family of density functionals

BMC Chemistry

Table 2 Electrophilic f⁻ and nucleophilic f⁺ condensed Fukui functions and f⁽²⁾(r) over the atoms of the Naringenin molecule calculated with the M06, M06L, M06-2X and M06-HF density functionals and the MIDIY basis set

	M06			M06L			M06-2X			M06-HF
Atom	f⁻	f⁻	f⁽²⁾(r)	f⁺	f⁻	f⁽²⁾(r)	f⁺	f⁻	f⁽²⁾(r)	f⁺	f⁻	f⁽²⁾(r)
1 O	2.13	0.99	1.14	2.32	0.35	1.97	1.58	1.23	0.35	1.05	0.50	0.55
2 C	11.39	0.30	11.09	10.86	0.29	10.57	11.68	0.28	11.48	11.58	0.06	11.52
3 C	1.36	1.26	0.10	1.27	1.21	0.06	1.45	0.99	0.46	1.62	0.88	0.74
4 C	0.61	0.73	-0.12	0.51	0.32	0.19	0.82	1.14	-0.32	1.38	0.23	1.15
5 C	6.30	6.30	0.00	5.23	8.06	-2.83	8.31	0.91	7.40	11.67	0.27	11.40
6 C	0.36	9.08	-8.72	0.30	10.14	-9.84	0.34	3.45	-3.11	0.33	2.46	-2.13
7 C	0.49	8.61	-8.12	0.41	2.57	-2.16	0.51	2.67	-2.16	0.63	2.75	-2.12
9 C	17.38	-0.01	17.39	16.22	-0.01	16.23	18.71	0.03	18.68	16.60	0.03	16.57
10 C	21.29	1.27	20.02	22.36	1.07	21.29	19.76	0.87	18.89	20.73	0.78	19.95
11 C	9.32	0.21	9.11	9.57	0.15	9.42	9.10	0.31	8.79	9.04	0.09	8.95
14 C	0.05	2.43	-2.38	0.07	1.05	-1.08	0.06	5.41	-5.35	0.07	6.81	-6.74
15 C	0.59	1.70	-1.11	0.42	0.81	-0.39	0.55	3.29	-2.74	0.64	4.18	-3.54
16 O	4.11	0.02	4.09	4.44	0.03	4.41	3.45	0.02	3.43	2.68	0.01	2.67
17 C	1.02	1.03	-0.01	0.69	0.54	0.15	1.53	0.84	0.69	2.24	0.11	2.13
18 O	18.58	44.09	-25.51	20.18	65.26	-45.08	17.95	45.56	-27.61	16.24	41.45	-25.21
19 O	2.31	0.98	1.33	2.65	1.10	1.55	1.81	0.40	1.41	1.28	0.06	1.22
20 C	0.20	3.63	-3.43	0.10	0.90	-0.80	0.19	9.54	-9.35	0.26	10.09	-9.83
23 C	0.05	3.72	-3.67	0.02	0.91	-0.89	0.03	10.56	-10.53	0.03	10.99	-10.96
28 C	0.32	5.50	-5.18	0.26	1.73	-1.47	0.34	15.69	-15.35	0.42	20.75	-20.33
30 O	0.08	7.15	-7.07	0.08	2.19	-2.11	0.06	15.62	-15.56	0.05	12.24	-12.19

The actual values have been multiplied by 100 for an easier comparison. H atoms are not shown.

ISSN: 2661-801X