Table 4.
Gas phase conformational energies for V1 minima. Chi angles are shown in degrees and distances are shown in Å. For X4, the rotamers are designated as 1 through 3 for the identified minima. Values in parentheses are experimentally determined values for the {t, p, p} rotamer of 65V1 (in the {t,p,p,1} row) and for the {t,m,m} rotamer of 76V1 (in the {t,m,m,1} row).
| Rotamer | X1 | X2 | X3 | X4 | d(3N⋯Sγ) | ΔErel* (kcal/mol) |
|---|---|---|---|---|---|---|
| {m,m,m,1} | -56 | -60 | -74 | 10 | 3.17 | 0 |
| {m,m,m,2} | -55 | -58 | -87 | 162 | 4.3 | 3.99 |
| {m,m,m,3} | -61 | -50 | -92 | -137 | 4.2 | 5.04 |
| {t,p,p,1} | 183 (180) | 60 (87) | 77 (77) | -14 (-22) | 3.19 (3.19) | 3.99 |
| {t,p,p,2} | -180 | 60 | 91 | -163 | 4.3 | 7.99 |
| {t,m,m,1} | 190 (180) | -86 (-79) | -80 (-79) | 15 (-7) | 3.18 (3.23) | 4.84 |
| {t,m,m,2} | -169 | -86 | -94 | 164 | 4.3 | 8.39 |
*
ΔErel is the gas phase conformational energies relative to the lowest energy conformation, {m,m,m,1}