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

Table 5

Three or 4 main electronic transitions of the selected pigments and comparisons versus experimental values (only electronic transitions with oscillator strengths are shown).

Combination	Electronic transition	(nm)	Energy (eV)		Experimental values; (nm)^1 [50]	Δ|EXP-THE|^2 (nm)
BCRY-Hex	1	490.0	2.530	4.767	(427), 452, 478	12
	2	265.8	4.664	0.467
	3	287.1	4.319	0.155
BCRY-Et2O	1	488.8	2.537	4.785
	2	265.3	4.673	0.455
	3	287.2	4.317	0.154
BCRY-Ace	1	489.2	2.534	4.785	(427), 450, 475	14
	2	265.3	4.674	0.444
	3	287.6	4.311	0.161
	4	242.5	5.113	0.109
BCRY-EtOH	1	489.3	2.534	4.784	(428), 449, 473	16
	2	265.3	4.673	0.443
	3	287.7	4.310	0.162
	4	242.5	5.113	0.111
BCRY-MeOH	1	487.4	2.544	4.803
	2	264.8	4.682	0.441
	3	287.4	4.314	0.153
	4	242.5	5.114	0.111
ZEA-Hex	1	489.7	2.532	4.774	(424), 450, 478	11
	2	265.8	4.665	0.474
	3	286.2	4.333	0.145
ZEA-EtOH	1	488.5	2.538	4.791
	2	265.3	4.674	0.464
	3	286.3	4.331	0.144
ZEA-Ace	1	488.9	2.536	4.790	(428), 454, 481	8
	2	265.2	4.675	0.454
	3	286.7	4.325	0.150
	4	242.3	5.118	0.114
ZEA-EtOH	1	489.0	2.535	4.789	(428), 450, 478	11
	2	265.2	4.675	0.453
	3	286.7	4.324	0.151
	4	242.3	5.118	0.114
ZEA-MeOH	1	487.1	2.545	4.809	(429), 449, 475	12
	2	264.7	4.684	0.452
	3	286.5	4.328	0.143
	4	242.3	5.118	0.114

¹The values between parentheses correspond to the shoulder (the 0-2 transition), those in the italic font to the 0-1 transition, and those in the bold font to the 0-0 transition. All of them belong to the dye fine structure’s absorption spectra. ²Absolute difference between experimental and theoretical values (note that values have been rounded out similar to the experimental ones).