Table 7 Calculated NICS values (ppm) at GIAO/B3LYP/6-311++G** and magnetic susceptibilities (cgs-ppm) at CSGT/B3LYP/6-311++G** for Thiophene and Chlorothiophenes
Molecule | NICS(0) | NICS(0.5) | NICS(1) | χ |
|---|---|---|---|---|
Thiophene | -11.91 | -11.49 | -9.28 | -51.86 |
A | -12.30 | -11.54 | -9.05 | -68.66 |
B | -13.49 | -12.22 | -9.57 | -69.26 |
C | -12.57 | -11.45 | -8.67 | -86.79 |
D | -12.77 | -11.50 | -8.56 | -85.45 |
E | -12.13 | -10.91 | -8.19 | -85.24 |
F | -13.51 | -12.12 | -9.31 | -86.81 |
G | - 13.48 | -11.87 | -8.60 | -104.38 |
H | -12.48 | -10.90 | -7.81 | -103.01 |
I | -13.31 | -11.38 | -7.93 | -123.23 |