Table 6.

UV-Vis. data obtained theoretically and experimentally for title compound using DMSO as solvent.

Theoretical: TD-DFT B3LYP/6-311++G(d,p)						Experimental
No.	Wavelength (nm)	Band Gap (eV)	Energy (cm-1)	Oscillatory Strength	Assignments (Major contributions)	Wavelength max (nm)	Band Gap (eV)
1	330.38	3.75	30267.78	0.064	HOMO- > LUMO (90%)	418	2.97
2	298.82	4.15	33464.98	0.014	H-1- > LUMO (51%), HOMO- > L+1 (41%)	341	3.64
3	255.57	4.85	39128.65	0.003	HOMO- > L+2 (96%)	307	4.04
4	248.91	4.98	40174.75	0.432	H-2- > LUMO (18%), H-1- > LUMO (14%) HOMO- > L+1 (18%), HOMO- > L+3 (46%)	233	5.32
5	244.53	5.07	40894.21	1.036	H-1- > LUMO (26%), HOMO- > L+1 (32%) HOMO- > L+3 (29%)
6	239.13	5.18	41818.52	0.051	H-2- > LUMO (70%), HOMO- > L+3 (14%)
7	234.43	5.29	42656.54	0.018	HOMO- > L+4 (93%)
8	224.77	5.52	44489.85	0.164	H-1- > L+1 (84%)
9	222.33	5.58	44977.82	0.011	HOMO- > L+5 (94%)
10	221.51	5.6	45145.58	0.0004	H-3- > LUMO (97%)