Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis

Table 2

Associated energies and chemical reactivity indexes (EP (electronic properties)) for the tested pigments at the gas phase (highest values are shown for local reactivity indexes).

Electronic property	CHLB	CHLA	LUT	NEO	ZEA	BCRY	VIO	9NEO
- (eV)	2.504	2.374	2.216	2.237	2.170	2.168	2.296	2.306
(eV)	7.207	6.880	6.108	5.964	6.036	5.994	6.210	6.066
(eV)	2.741	2.519	2.347	2.340	2.366	2.323	2.299	2.176
(eV)	4.974	4.700	4.228	4.152	4.201	4.159	4.255	4.121
(eV)	-4.974	-4.700	-4.228	-4.152	-4.201	-4.159	-4.255	-4.121
(eV)	2.233	2.181	1.880	1.812	1.835	1.835	1.956	1.945
(eV)	0.448	0.459	0.532	0.552	0.545	0.545	0.511	0.514
(eV)	5.541	5.064	4.753	4.757	4.809	4.712	4.627	4.365
(eV)	5.273	4.986	4.480	4.397	4.450	4.406	4.513	4.375
(eV)	2.115	1.938	1.813	1.811	1.831	1.796	1.770	1.671
(eV)	7.388	6.924	6.293	6.208	6.281	6.202	6.283	6.046
	0.069	0.073	0.055	0.054	0.053	0.053	0.057	0.056
Atom	C(23)	C(23)	C(11)	C(7)	C(11)	C(11)	C(11)	C(7)
	0.059	0.062	0.054	0.054	0.050	0.050	0.056	0.055
Atom	C(23)	C(23)	C(7)	C(7)	C(7)	C(7)	C(7)	C(16)
	0.064	0.067	0.054	0.054	0.050	0.050	0.055	0.055
Atom	C(23)	C(23)	C(7)	C(7)	C(7)	C(7)	C(11)	C(7)
	0.042	0.037	0.008	0.007	0.007	0.009	0.006	0.007
Atom	C(10)	C(10)	C(15)	C(12)	C(15)	C(15)	C(15)	C(7)
	-0.034	-0.032	-0.014	-0.005	-0.006	-0.007	-0.004	-0.006
Atom	C(9)	C(9)	C(13)	C(14)	C(10)	C(10)	C(10)	C(6)
(eV)	0.031	0.033	0.029	0.030	0.029	0.029	0.029	0.029
Atom	C(23)	C(23)	C(11)	C(7)	C(11)	C(11)	C(11)	C(7)
(eV)	0.027	0.028	0.029	0.030	0.027	0.027	0.029	0.028
Atom	C(23)	C(23)	C(7)	C(7)	C(7)	C(7)	C(7)	C(16)
(eV)	0.029	0.031	0.029	0.030	0.027	0.027	0.028	0.028
Atom	C(23)	C(23)	C(7)	C(7)	C(7)	C(7)	C(11)	C(7)
(eV)	0.225	0.226	0.337	0.519	0.335	0.327	0.349	0.395
EEP (eV)	2.966	2.745	2.684	2.859	2.701	2.650	2.648	2.570
(eV)	0.195	0.168	0.325	0.425	0.332	0.333	0.295	0.324
HEP (eV)	7.012	6.712	5.783	5.538	5.705	5.661	5.915	5.742