1. Use the energy table and the molecular structure to answer the following: a).

Question

1. Use the energy table and the molecular structure to answer the following:

a). Identify the largest contribuor(s)(energy) to total energy.

b). For non-bonded energy, discuss any intermolecular attractions (-) or repulsions (+)

c). For angle strain/bond stretch discuss ring size and corresponding vs hybridization (sp, sp2, sp3) and ideal bond 's.

d). For torsion energy, discuss any unfavorable staggered/eclipsed interactions.

0 0 Energy report Energies are reported in Kcal/mol Total energy is 0.403431 Kinetic energy is 0.000000 Potential energy is 0.403431 Non-bonded interaction energy is -9.536056 Bond torsion energy is 0.009930 Bond angle energy is 9.708466 Bond stretch energy is 0.218042 Improper torsion energy is 0.003049 Distance constraint energy is 0.000000 OK

Explanation / Answer

1.a) Largest contributorto total energy is bond angle energy.

b) For non-bonded energy there is attraction between the amine group and the ester funcional group.

c) For three membered ring the hybridisation is sp3 and angle strain is ,49°28'. In case of 4 membered rig the angle strain is 29°. In case of,5 membered ring the angle strain is 1°

d) In case of eclipsed the dihedral angle is 0°

The amine can interact with the methyl ester. So staggered is the most stable.

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