Butane Reaction To Trans-1-Tertbutylcyclohexane

The molecule butane was observed while its dihedral angle was changed in 60 degree increments from 0 degrees to 360. The dihedral angle that had the largest potential energy was at 0˚ and 360˚. This is because the molecule was in an eclipsed conformation, an orientation of the molecule that causes there to be a lot of potential energy because the two largest molecules are fighting space, making it unstable. The lowest potential energy and most stable conformation was seen at 180˚which is called staggered formation. The staggered formation is the most stable conformation because the two methyl groups are the furthest away from each other. At 60˚and 240˚ the molecule had the same energy and was in the gauche conformation. In this conformation, …show more content…
Molecule A was determined to trans-1-tertbutyl-4-propylcyclohexane and had a minimum energy of +101.6267 KJ/mol, making it the lowest minimum value out of the four other compounds. Molecule B was cis-1-tertbutyl-4-propylcyclohexane and it had a minimum energy of +106.7177 KJ/mol, which is the second lowest energy structure out of the four observed. Molecule C was trans-(2S,6R)-1-tertbutyl-2,6-dimethyl-4-propylcyclohexane and it had a minimum energy of +204.5885 KJ/mol, making it the second highest minimum value when compared to the other five structures. Molecule D was cis-(2S, 6S)-1-tertbutyl-2,6-dimethyl-4-propylcyclohexane and it had a minimum energy of +223.0300 KJ/mol, which is the highest minimum energy recorded in this section of the lab. Molecule E was determined to be trans-(3R,5S)-1-tertbutyl-3,50dimethyl-4-propylcyclohexane and it had a minimum energy of +148.1879 KJ/mol. The molecule F was cis-(3R,5S)-1-tertbutyl-3,5-dimethyl-4-propylcyclohexane and it had a minimum energy value +166.875 …show more content…
A molecule is more stable when the substituents are on the equatorial because the substituents are further away from each other (Bruice 2014). This explains why molecule B has a higher potential energy than that of molecule A, making molecule B less stable than its isomer, molecule A. When comparing molecule C to molecule D, molecule C is more stable. This is because the propyl group is in the equatorial position in molecule C whereas, the propyl group is in the axial position for molecule D. Molecule E is more stable than Molecule F when the are compared because the propyl group is on the equatorial position in molecule E, whereas the propyl group is located on the axial in molecule