Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

Table 3

Electrophilic 𝑓⁺ and nucleophilic 𝑓⁻ condensed Fukui functions and Δ𝑓 over the atoms of the chlorophyll a molecule calculated with the M06, M06L, M06-2X, and M06-HF density functionals and the MIDIY and DGDZVP basis set. The actual values have been multiplied by 100 for an easier comparison.

Atom	M06			M06L			M06-2X			M06-HF
	𝑓^+	𝑓^−	Δ𝑓	𝑓^+	𝑓^−	Δ𝑓	𝑓^+	𝑓^−	Δ𝑓	𝑓^+	𝑓^−	Δ𝑓
1 Mg	0.63	0.04	0.59	0.61	0.05	0.56	0.80	0.03	0.77	1.15	0.07	−0.45
2 O	3.32	1.29	2.03	4.22	1.45	3.77	2.83	1.30	1.53	1.82	1.37	0.45
3 C	2.46	0.26	2.20	2.99	0.32	2.67	2.09	0.22	1.87	1.36	0.16	1.20
4 C	3.97	2.78	1.19	3.97	2.40	1.57	3.88	3.43	0.45	2.88	4.71	−1.83
6 C	9.62	4.74	5.88	10.15	5.45	4.70	9.33	4.29	5.04	8.31	4.32	3.99
7 C	2.46	6.68	−4.22	2.03	6.37	−4.34	2.79	7.00	−4.21	3.16	8.70	−5.54
9 C	4.42	0.83	3.59	4.89	0.90	3.99	3.73	0.95	2.78	1.85	0.73	1.12
11 C	2.89	10.28	−7.39	2.71	9.25	−6.54	2.81	11.62	−8.81	1.83	14.90	−13.07
15 C	1.29	8.03	−6.74	1.34	8.47	−7.13	1.20	7.59	−6.39	0.98	6.66	−5.68
16 C	10.30	0.14	10.16	9.33	0.14	9.19	11.31	0.10	11.21	14.50	0.30	14.20
19 N	7.08	0.16	6.92	7.46	0.18	7.28	6.60	0.12	6.48	5.44	0.10	5.34
20 C	0.52	11.11	−10.59	0.48	9.72	−9.24	0.41	12.70	−12.29	0.01	15.67	−15.66
23 C	2.67	8.08	−5.41	2.77	8.79	−6.02	2.62	6.96	−4.34	2.36	4.59	−2.23
24 N	5.77	0.24	5.53	5.45	0.25	5.20	5.96	0.22	5.74	6.48	0.27	6.21
25 C	1.33	2.17	0.84	1.13	2.14	−0.99	1.73	2.31	−0.58	3.31	1.71	1.60
28 C	4.73	1.69	3.04	4.92	1.84	3.08	4.45	1.27	3.18	4.29	1.37	2.92
29 C	2.29	9.54	−7.25	1.91	8.55	−6.64	2.99	10.49	−7.50	5.46	10.18	−4.72
30 C	0.25	3.62	−3.37	0.23	3.23	−3.00	0.18	3.98	−3.80	0.01	5.22	−5.21
33 C	5.55	6.72	−1.17	5.11	6.98	−1.87	5.96	6.08	−0.12	6.33	0.34	5.99
34 C	7.17	0.64	6.53	6.57	0.60	5.97	7.24	0.62	6.62	6.50	1.49	5.01
40 C	5.65	3.07	−2.58	5.78	2.70	3.08	5.53	2.93	2.60	5.49	2.12	3.37
41 C	4.65	9.53	−4.88	4.04	9.08	−5.04	5.32	9.42	−4.10	6.96	7.60	−0.64
44 C	4.85	1.54	3.31	4.67	2.19	2.48	4.96	1.14	3.82	4.74	0.31	4.43
48 C	2.53	1.07	1.46	3.53	2.13	1.40	1.97	0.62	1.35	1.18	0.13	1.05