Table 3 Distribution of spin density over sulfur and carbon atoms in UB3LYP/6-311++G** optimized structures of Thiophene and Chlorothiophenes radical cations
Molecule | S1 | C2 | C3 | C4 | C5 |
|---|---|---|---|---|---|
Thiophene | -0.131 | 0.547 | 0.046 | 0.046 | 0.548 |
A | -0.087 | 0.377 | 0.055 | 0.049 | 0.456 |
B | 0.041 | 0.356 | 0.289 | -0.179 | 0.357 |
C | -0.081 | 0.358 | 0.186 | -0.108 | 0.399 |
D | 0.003 | 0.315 | -0.124 | 0.162 | 0.425 |
E | -0.088 | 0.343 | 0.061 | 0.061 | 0.343 |
F | 0.419 | -0.110 | 0.236 | 0.240 | -0.109 |
G | -0.065 | 0.384 | -0.044 | 0.014 | 0.470 |
H | -0.062 | 0.349 | 0.133 | -0.064 | 0.313 |
I | -0.067 | 0.362 | -0.006 | -0.005 | 0.361 |