Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT

Table 2

Electrophilic 𝑓⁺ and nucleophilic 𝑓⁻ condensed Fukui functions and 𝑓⁽²⁾(𝐫) over the atoms of the Naringin molecule calculated with the M06, M06L, M06-2X, and M06-HF density functionals and the MIDIY basis set. The actual values have been multiplied by 100 for an easier comparison. H atoms are not shown.

Atom	M06			M06L			M06-2X			M06-HF
	𝑓^+	𝑓^−	𝑓^(2)(𝐫)	𝑓^+	𝑓^−	𝑓^(2)(𝐫)	𝑓^+	𝑓^−	𝑓^(2)(𝐫)	𝑓^+	𝑓^−	𝑓^(2)(𝐫)
1C	16.48	0.65	15.83	15.04	−0.01	15.05	17.17	3.06	14.11	18.49	2.81	15.68
2C	0.74	5.61	−4.87	0.56	0.59	−0.03	0.80	9.57	−8.77	1.34	1.18	0.26
3C	10.11	0.49	9.62	9.68	0.34	9.34	10.37	0.24	10.13	9.76	1.08	8.68
4C	6.17	6.03	0.14	8.58	4.66	3.92	7.71	7.45	0.26	10.56	6.45	4.13
5C	8.59	1.86	6.73	8.86	0.26	8.60	7.98	4.27	5.71	7.91	1.09	6.82
6C	1.54	1.54	0.00	0.94	0.51	0.43	2.04	0.46	1.58	2.76	1.00	1.76
8C	19.52	0.83	18.69	21.16	1.04	20.12	17.99	0.15	17.84	14.63	0.14	14.49
10C	0.25	6.13	−5.88	0.23	10.45	−10.22	0.27	0.52	−0.25	0.28	0.31	−0.03
11C	1.60	1.10	0.50	1.51	1.35	0.16	1.58	0.34	1.24	1.74	0.46	1.28
13O	17.18	32.39	−15.21	18.96	69.06	−50.10	2.07	16.45	−14.38	1.04	14.47	−13.43
14O	1.85	1.81	0.04	2.12	0.37	1.75	1.40	1.19	0.21	0.83	0.17	0.76
15C	0.41	8.88	−8.47	0.24	0.73	−0.49	0.50	17.02	−16.52	0.69	24.01	−23.32
16C	3.04	2.28	0.76	2.92	0.32	2.60	3.59	3.75	−0.16	4.38	6.45	−2.07
17C	0.26	1.29	−1.03	0.31	0.19	0.12	0.37	2.57	−2.20	0.53	3.23	−2.70
18C	1.34	3.56	−2.22	1.49	0.17	1.32	1.65	7.21	−5.56	1.90	7.03	−5.13
20C	2.09	5.11	−3.02	2.09	0.48	1.61	2.66	8.28	−5.62	3.34	11.58	−8.24
22C	0.54	5.73	−5.19	0.50	0.54	−0.04	0.58	11.83	−10.25	0.66	18.17	−17.51
25O	0.14	8.16	−8.02	0.15	0.72	−0.57	0.11	11.92	−11.81	0.08	10.56	−10.48
27O	2.23	3.09	−0.86	2.56	1.22	1.34	1.66	4.28	−2.62	1.17	0.65	0.52
29O	2.62	0.74	1.88	2.94	0.05	2.89	2.22	2.31	−0.09	1.58	1.14	0.34