Third Year TS and Reactivity Lab: Hexadiene Conformers
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Revision as of 20:47, 4 October 2020 by Smf115 (Talk | contribs) (Smf115 moved page Mod:phys3 appendix1 to Third Year TS and Reactivity Lab: Hexadiene Conformers)
Appendix 1
Below are a range of 1,5-hexadiene conformers with the corresponding Free Energies and relative Free Energies (kJmol-1) at the PM6 level.
| Conformer | Structure | G (kJmol-1 PM6) | Relative G (kJmol-1 PM6) |
| Anti 1 |
|
334 | 0.1 |
| Anti 2 |
|
334 | 0.0 |
| Anti 3 |
|
346 | 12.4 |
| Anti 4 |
|
337 | 3.0 |
| Gauche 1 |
|
348 | 14.2 |
| Gauche 2 |
|
337 | 4.0 |
| Gauche 3 |
|
335 | 1.0 |
| Gauche 4 |
|
340 | 6.2 |
