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</supe>) 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		338	4.0
Gauche 5		340	6.2
Gauche 6		340	6.1