Table 3.
Polarizabilities (in Å3) for pyridine, pyrimidine, imidazole, pyrrole, 4-methyl-imidazole, indole and purine.
| Method | α1 | α2 | α3 | ᾱ | Δ1α | Δ2α |
|---|---|---|---|---|---|---|
| Pyridine | ||||||
| Drudea | 9.43 | 9.65 | 4.92 | 8.00 | −2.15 | 4.62 |
| Drudeb | 10.08 | 11.45 | 5.50 | 9.01 | −1.61 | 5.40 |
| QM (MP2) | 10.96 | 11.62 | 6.06 | 9.55 | −2.12 | 5.26 |
|
| ||||||
| Pyrimidine | ||||||
| Drudea | 8.55 | 8.07 | 4.93 | 7.18 | −2.05 | 3.41 |
| Drudeb | 9.85 | 9.35 | 5.55 | 8.25 | −2.40 | 4.07 |
| QM (MP2) | 10.07 | 10.52 | 5.50 | 8.70 | −2.06 | 4.81 |
|
| ||||||
| Pyrrole | ||||||
| Drudea | 7.26 | 7.23 | 5.30 | 6.60 | −1.00 | 1.95 |
| Drudeb | 8.45 | 8.30 | 6.08 | 7.61 | −1.26 | 2.30 |
| QM (MP2) | 9.15 | 9.57 | 5.82 | 8.18 | −1.46 | 3.56 |
|
| ||||||
| Imidazole | ||||||
| Drudea | 6.78 | 7.21 | 4.31 | 6.10 | −1.02 | 2.71 |
| Drudeb | 7.76 | 8.30 | 4.88 | 6.98 | −1.17 | 3.18 |
| QM (MP2) | 8.32 | 8.65 | 5.07 | 7.35 | −1.46 | 3.43 |
|
| ||||||
| 4-methyl-imidazole | ||||||
| Drudea | 9.40 | 7.92 | 5.08 | 7.47 | −2.90 | 3.80 |
| Drudeb | 10.88 | 9.02 | 5.75 | 8.55 | −3.50 | 4.50 |
| QM (MP2) | 11.66 | 9.92 | 6.47 | 9.35 | −3.47 | 4.58 |
|
| ||||||
| Indole | ||||||
| Drudea | 18.53 | 13.66 | 6.62 | 12.94 | −8.39 | 10.37 |
| Drudeb | 22.55 | 16.19 | 7.35 | 15.36 | −10.78 | 13.22 |
| QM (MP2) | 21.17 | 15.99 | 8.90 | 15.35 | −8.73 | 10.67 |
|
| ||||||
| Methyl-indole | ||||||
| Drudea | 22.61 | 17.16 | 7.74 | 15.84 | −10.16 | 13.03 |
| Drudeb | 29.16 | 20.43 | 8.63 | 19.41 | −14.63 | 17.85 |
| QM (MP2) | 23.01 | 18.33 | 10.21 | 17.18 | −8.74 | 11.22 |
|
| ||||||
| Purine (7H) | ||||||
| Drudea | 13.98 | 10.32 | 5.90 | 10.07 | −5.87 | 7.01 |
| Drudeb | 16.42 | 11.82 | 6.61 | 11.62 | −7.21 | 8.50 |
| QM (MP2) | 17.56 | 13.13 | 7.11 | 12.60 | −7.44 | 9.08 |
a
Polarizable model with polarizabilities scaled by 0.85.
b
Polarizable model with unscaled polarizabilities.
c
Methodology unknown