Third Year TS and Reactivity Lab: Hexadiene Conformers

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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
Anti 2		334	0
Anti 3		346	12
Anti 4		337	3
Gauche 1		348	14
Gauche 2		337	4
Gauche 3		335	1
Gauche 4		340	6

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