DFT Study of Polythiophene Energy Band Gap and Substitution Effects

Table 5

Emission spectra in gaseous phase obtained by the TD-CAM-B3LYP/6-31G(d) optimized geometries of excited states for the octamers.

Compounds		(nm)	(eV)	OS
		557.97	2.22	3.0531
8T		433.90	2.85	0.0000	79.8
		365.64	3.39	0.0000
8TOC	HT	621.47	1.99	2.9482	81.76
		461.13	2.68	0.0057
		421.81	2.93	0.2710
	HH	637.09	1.96	3.0801	92.54
		461.91	2.68	0.0000
		406.54	3.04	0.0000
	TT	621.47	1.99	2.9482	88.15
		461.13	2.68	0.0057
		421.81	2.93	0.2710
8TCOC	TT	530.79	2.33	2.6028	91.18
		400.43	3.09	0.0354
		349.14	3.55	0.3253
	HH	545.18	2.47	2.7840	149.00
		407.48	3.04	0.0275
		355.60	3.48	0.0001
	HT	569.51	2.17	3.0310	176.69
		426.26	2.90	0.0001
		367.84	3.37	0.0079
		561.06	2.20	2.9875
8TOOC		426.41	2.90	0.0002	86.84
		364.21	3.40	0.0000