DFT Study of Polythiophene Energy Band Gap and Substitution Effects

Table 2

Values of dihedral angle (°) of the studied compounds obtained by B3LYP/6-31G(d,p) level.

Compounds
8T		179.96	179.96	179.96	179.96	179.96	179.96	179.96
8TOC	HT	180	180	180	180	180	180	180
	HH	161.49	179.96	170.17	179.69	169.86	179.98	161.51
	TT	180	180	180	180	180	180	180
8TCOC	HT	146.37	155.18	156/94	154.19	157.29	152.34	148.24
	HH	165.04	126.17	176.70	132.04	171.43	130/92	162.30
	TT	122.47	170.57	127.90	168.60	127.90	170.60	122.47
8TOOC		175.85	177.14	175.93	178.73	179.92	179.62	179.97