. 2021 Sep 9;11(45):28433–28446. doi: 10.1039/d1ra05075c

The quantum descriptors consisting of ionization potential (IP), electron affinity (EA), HOMO and LUMO orbital energies (E_H and E_L) of the four dyes in gas, ethanol, acetone and water phases.

Solvents	Dye	IP	EA	ΔE_HL	ΔE_H	ΔE_L	η	−μ	ω	ω ⁺	ω ⁻
Gas phase	Dye A	6.08	3.13	2.97	1.28	0.87	1.48	4.61	14.34	5.07	9.68
	Dye B	5.89	2.69	3.20	1.09	1.31	1.60	4.29	11.50	3.81	8.10
	Dye C	6.34	3.42	2.92	1.55	0.57	1.46	4.88	16.31	5.90	10.79
	Dye D	5.63	2.48	3.15	0.83	1.52	1.58	4.06	10.44	3.39	7.44
Ethanol phase	Dye A	5.96	3.01	2.95	1.16	0.99	1.48	−4.49	13.64	4.76	9.25
	Dye B	5.77	2.69	3.08	0.97	1.31	1.54	−4.23	11.62	3.89	8.18
	Dye C	6.06	3.22	2.84	1.26	0.78	1.42	−4.64	15.16	5.44	10.08
	Dye D	5.70	2.65	3.05	0.90	1.35	1.53	−4.18	11.43	3.82	7.99
Acetone phase	Dye A	5.97	3.01	2.96	1.17	0.99	1.48	−4.49	13.62	4.75	9.24
	Dye B	5.72	2.63	3.10	0.92	1.38	1.55	−4.17	11.22	3.72	7.89
	Dye C	6.03	3.16	2.87	1.23	0.84	1.44	−4.60	9.83	5.24	9.83
	Dye D	5.70	2.65	3.05	0.90	1.35	1.53	−4.18	11.43	3.82	7.99
Water phase	Dye A	5.96	3.00	2.96	1.16	1.00	1.48	−4.48	13.56	4.73	9.21
	Dye B	5.78	2.71	3.07	0.98	1.29	1.54	−4.25	11.74	3.94	8.18
	Dye C	6.07	3.23	2.84	1.27	0.77	1.42	−4.65	13.23	5.47	10.12
	Dye D	5.70	2.66	3.04	0.90	1.34	1.52	−4.18	11.50	3.85	8.03

The quantum descriptors consisting of ionization potential (IP), electron affinity (EA), HOMO and LUMO orbital energies (EH and EL) of the four dyes in gas, ethanol, acetone and water phases.