1,3-diaxial interactions

Investigate steric interactions in cyclohexane derivatives.

Tasks

1. Create and optimize the geometry of a cyclohexane molecule.

2. Add methyl substituents to the 1 and 3 positions in a diequatorial arrangement, optimize the geometry and note the energy.

3. Delete the diequatorial substituents to return to cyclohexane, and optimize the geometry again.

4. Place methyl substituents in 1,3-diaxial positions, optimize the geometry and note the movement of the groups and the energy.

Solution

Molecule	Cyclohexane	Diequatorial	Diaxial
Energy	30 kJ/mol	40 kJ/mol	98 kJ/mol