1. One of the reviewers of our J. Chem. Ed. paper on MolCalc included the following tutorial: Molecular Orbital Calculations of Molecules I.Diatomics, Triatomics and Reactions
2. n-Butane can exist in two different conformations called gauche and anti (Google butane and conformation). Use Molecular Calculator to estimate the fraction of molecules in the gauche conformation at 25 ∘C. ΔH∘ can be computed as the difference in heat of formation.
3. Estimate ΔH∘ the for the following reaction at 25 ∘C
NH2CHO + H2O ⇌ NH3 + HCOOH
a. Using bond energies
b. Using Molecule Calculator
4. How does the molecular structure determine the rotational entropy? Find out by constructing a molecule with the largest possible rotational entropy using Molecule Calculator. The largest value I could find was 133 J/molK. Can you beat that?
5. How well do the simple solvation models work?
a. Estimate the solvation energy of NH+4 using MolCalc?
b. What is the polar solvation energy of NH+4 in water at 25 ∘C assuming that it is spherical?
6. Why do ionic compounds dissolve in water? Use MolCalc to estimate ΔG∘ at 25 oC for the following equilibrium
N(CH3)+4⋅Cl− ⇌ N(CH3)+4 + Cl−
a. in the gas phase
b. in aqueous solution
7. Solvent screening: charge-charge interactions are weaker in aqueous solution than in the gas phase. Compute the difference in G∘ at 25 ∘C between these two molecules using MolCalc
a. in the gas phase
b. in aqueous solution
8. Build a molecule with a solvation energy that is as close to 0 as possible. The closest I got is -1.3 kJ/ How close can you get?
If you have other suggestions please leave a comment
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