Table 3.

DFT parameters of DS036 and DS038 compounds.

Compound		EHOMO (eV)	E LUMO (eV)	∆E (eV)	IE	EA	η	σ	χ	∆N	μ
Non-Protonated Form	DS036	− 5.33	− 1.66	3.67	5.33	1.66	1.84	0.54	3.50	0.36	3.51
	DS038	− 4.56	− 1.61	2.75	4.56	1.61	1.48	0.68	3.09	0.60	4.15
Protonated Form	DS036	− 5.19	− 4.35	0.84	5.19	4.35	2.38	0.42	4.77	0.06	3.71
	DS038	− 5.06	− 4.37	0.69	5.06	4.37	2.89	0.35	4.72	0.14	4.48