Hetarylazopyrazolone Dyes Based on Benzothiazole and Benzimidazole Ring Systems: Synthesis, Spectroscopic Investigation, and Computational Study

Table 8

HOMO and LUMO energies (eV), energy gaps (), and values (nm) of azo dyes 3a–3f calculated in chloroform.

Dye
3a	433 (0.9087)	−3.26	−6.35	3.08
3b	439 (0.9685)	−3.33	−6.37	3.04
3c	488 (0.8218)	−3.17	−6.02	2.85
3d	462 (0.8391)	−3.21	−6.22	3.01
3e	447 (0.9126)	−3.18	−6.22	3.04
3f	480 (0.8510)	−3.13	−5.99	2.87

strength values are given in parentheses.