Table 1.
Calculated rotational constants (GHz) and Ray’s parameter for the experimentally relevant conformers of the studied molecules.
| Molecule | A | B | C | κ |
|---|---|---|---|---|
| BA | 3.8809001 | 1.2246207 | 0.9308807 | −0.80 |
| 2FBA (cis-II) | 2.2877050 | 1.2087660 | 0.7908917 | −0.44 |
| 2FBA (cis-I) | 2.2641140 | 1.2114724 | 0.7891939 | −0.43 |
| 26DFBA | 1.5243775 | 1.1493339 | 0.6953489 | 0.10 |
| 2CBA (cis-II) | 1.4673930 | 1.1808936 | 0.6676423 | 0.28 |
| 2CBA (cis-I) | 1.4469943 | 1.1976874 | 0.6621492 | 0.36 |
| 2C6FBA | 1.1257278 | 1.0541388 | 0.5898361 | 0.73 |
| 26DCBA | 1.0938018 | 0.7895163 | 0.4960684 | −0.02 |