Table 4.

HOMO and LUMO energies and band gap values for compounds 1, 2a-2i, and 3 calculated in gas and DMSO phase.

Co. no	Phase	E-HOMO, eV	E-LUMO, eV	Band gap, eV
1	Gas	−6.0645	−2.3804	3.6841
	DMSO	−5.9278	−2.4076	3.5202
2a	Gas	−5.6193	−2.148	3.4713
	DMSO	−5.7579	−2.3089	3.449
2b	Gas	−5.8115	−2.3959	3.4156
	DMSO	−5.8288	−2.5924	3.2364
2c	Gas	−5.8608	−2.4618	3.399
	DMSO	−5.7846	−2.5276	3.257
2d	Gas	−5.862	−2.464	3.398
	DMSO	−5.769	−2.5448	3.2242
2e	Gas	−5.8279	−2.6525	3.1754
	DMSO	−5.7573	−2.7333	3.024
2f	Gas	−5.8857	−2.2161	3.6696
	DMSO	−5.8907	−2.3407	3.55
2g	Gas	−5.7348	−2.1992	3.5356
	DMSO	−5.7539	−2.3606	3.3933
2h	Gas	−5.6622	−2.1429	3.5193
	DMSO	−5.7299	−2.3404	3.3895
2i	Gas	−5.9769	−2.5616	3.4153
	DMSO	−5.8306	−2.5399	3.2907
3	Gas	−6.4521	−1.7766	4.6755
	DMSO	−5.9856	−1.421	4.5646