Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers

Table 2 B3LYP/6-311++G** optimized values of bond angles for Thiophene and Chlorothiophenes

Molecule	C2-S1-C5	S1-C2-W	S1-C5-X	S1-C2-C3	S1-C5-C4	C3-C4-C5	C2-C3-Y	C5-C4-Z
Thiophene	91.5	119.9	119.9	111.5	111.5	112.7	123.4	123.4
	89.7	120.1	120.1	113.3	113.3	111.9	122.6	122.6
A	90.7	120.5	119.6	112.5	111.8	111.8	123.4	123.3
	88.0	120.0	119.4	114.9	114.2	112.8	122.7	122.3
B	91.7	121.1	119.9	110.6	111.9	111.6	123.4	124.6
	90.6	123.1	118.8	111.4	113.4	110.0	120.7	125.2
C	91.0	120.9	120.8	119.6	112.2	112.3	124.2	124.5
	88.2	122.9	118.2	113.4	115.4	110.7	120.6	124.5
D	90.9	120.4	120.4	112.8	110.8	114.6	124.5	123.4
	88.5	118.4	121.9	115.5	112.4	115.1	125.0	120.4
E	89.9	120.1	120.0	112.7	112.7	112.4	123.4	123.4
	86.3	119.4	119.4	115.8	115.8	111.1	122.5	122.5
F	91.9	120.9	120.9	111.3	111.3	112.8	123.6	123.6
	89.9	122.9	121.5	113.0	112.9	112.1	123.1	123.2
G	91.3	120.6	120.5	112.1	111.5	113.4	124.4	123.5
	88.3	121.2	120.7	114.5	114.1	112.9	123.2	122.8
H	90.3	120.1	120.4	113.0	111.6	113.5	124.5	124.2
	86.7	121.8	118.0	114.1	116.8	109.4	120.9	124.5
I	90.6	120.1	120.1	112.2	112.2	112.5	124.2	124.2
	86.9	120.4	120.4	115.4	115.4	111.2	123.2	123.2

Corresponding values for the related radical cations are given in the lower row with italic fonts. See Figure 2 for definitions of angles

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