Analyze and rationalize the relative energies of the three conformers of you bia

Question

Analyze and rationalize the relative energies of the three conformers of you biaryl compound in the following manner:
1. Describe which conformation(s) minimize steric repulsion 2. Describe which conformation(s) maximize inter-ring pi-conjugation 3. Rationalize the dihedral angle of you energy minimized biaryl compound 4. Rationalize the fact that 0 and 90 degree conformations are transition states Optimized Biaryl Compound RB3LYP Energy-730.477029189 Hartree -458380.9101 kcal/mol Relative Energy- 0 kcal/mol Dihedral Angle: 35.802 0 degree conformation RB3LYP Energy--730.472200278 Hartree =-458377.8799 kcal/mol Relative Energy- 3.0302 kcal/mol 90-degree conformation RB3LYP Energy--730.470001231 Hartree -458376.5 kcal/mol Relative Energy- 4.4101 kcal/mol

Explanation / Answer

1. The 90 degree conformation minimize the steric repulsion.

2. The 0 degree conformation maximize the inter ring pi conjugation.

3. It is an equilibrium between the minimum steric repulsion and maximum inter ring pi conjugation.

4. They both have higher relative energy than the minimum energy conformation.

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