Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling

Table 3

Reactivity sorted according to ascending electrophilicity .

Molecule	HOMO	LUMO	µ			N
1	−7.78	1.90	−2.94	4.84	0.64	1.34
3D	−6.15	1.31	−2.42	3.73	0.79	2.97
2B	−7.61	1.99	−2.81	4.55	0.87	1.51
2C	−7.80	1.28	−3.26	4.54	1.17	1.32
3B	−7.20	0.97	−3.12	4.09	1.19	1.92
2F	−7.61	1.04	−3.29	4.33	1.25	1.51
3A	−6.96	0.59	−3.19	3.78	1.34	2.16
2D	−7.42	0.53	−3.45	3.98	1.49	1.70
2E	−8.34	0.91	−3.72	4.63	1.50	0.78
2A	−8.31	0.73	−3.79	4.52	1.59	0.81
3C	−8.19	0.29	−3.95	4.24	1.84	0.93
3E	−8.11	0.08	−4.02	4.10	1.97	1.01

HOMO, LUMO, µ, , and are in eV.