HTML Case Studies and Project Ideas

Main Case Studies

• Bohr Atom and Emission Spectra
• Constructing Gaussian Orbitals
• Linear Combination of Atomic Orbitals
• Comparing Slater Type Orbitals and Gaussian Type Orbitals
• Relationship Between Bond Length and Hybridization
• Solvation Stabilization of Dipoles
• Vibrational Frequencies of Ethylene
• Finding Frequencies Associated with Carbonyl Stretch
• Transition States for Vinyl Alcohol Isomers
• Pyrolysis of Ethyl Formate

Other Case Studies available (could be used as projects)

• Hydrogenic Orbitals
• Aromaticity in Benzene Rings
• Hydrochloric Acid in Gas Phase and in Solution
• Electrostatic Potential and pKa in Carboxylic Acids
• Transition State for Helicenes
• LUMO for Planar and Perpendicular Benzyl Cation
• Confirming Bredt's Rule
• Relating Basis Set, Basis Functions, and Computational Expense

Project ideas, not investigated as yet

• Find a transition state between benzene and fulvene. Benezene converts to this isomer with heat. Also, compare these to cyclopentadienone. A similar contrast can be noted between methylenecyclopropene and cyclopropenone; do the models display a similar difference between these sets of molecules? See the needed structures page for this project.
• Compare anthracene and phenanthrene. See the lab about helicenes for the structure of phenanthrene. Anthracene is three fused benzene rings in a straight line. Also, compare corannulene with [5]helicene. Corannulene is 5 fused benzene rings in a plane. Investigate corannulene as a transition state for racemization of [5]helicene, and compare them for evidence of bond deformation in [5]helicene.
• Investigate photoisomerization, transformation from one isomer to another instigated by light. See especially the transformation of trans-butadiene to cis-butadiene and try to design a transition state. If time, compare to other photoismerization reactions and try to compare/contrast the transition states.
• Investigate the effect of isotope substitution on frequency calculations. Pick a common, relatively small molecule, optimize and run frequency calculations. Then substitute some of the isotopes (eg, make all the hydrogens into H-3, deuterium). Redo the frequency calculations and compare the results.
• Gather data about the time required for various calculations under MacSpartan. Develop a guide to expected time for calculations of given sizes at various levels of theory. See the case study about basis set and computational expense.
• Investigate dipole moment. This could be done under MacSpartan or perl. Consider developing a program (in perl, preferably) which will calculate the dipole moment given the coordinates and charges of each atom in a molecule.
• Create a "video" of two atoms bonding by constraining their distances and mapping the electron clouds. Save these graphics and display them sequentially. One such "video" was done in the Comp Chem '97 workshop; see that link off the main page for the example.
• Investigate aspartame (NutraSweet) by comparing it to natural sugars. Try to identify similar structures which would make aspartame produce the same taste (ie, places where it would bond to the same receptor). Use of HOMO and LUMO surfaces may be particularly relevant. WARNING: Since aspartame is reasonably large molecule, it may be necessary to use molecular mechanics methods and/or run a calculation overnight to get full results. Make sure that you take this requrirement into account! Look in a chemistry reference or see compchem staff for the structure of aspartame.
• Investigate the frequencies of paraaminobenzoicacid (PABA). This is a main ingredient in sunscreen; it should be able to absorb frequencies of 290-320nm, which are the harmful UVB rays. Does this substance absorb those frequencies? Can you find other substances which absorb these frequencies as well? (Hint: look at the structures which absorb these frequencies and try to replicate them in another molecule). See the structure page to build the molecule.
• Investigate point group symmetry. Find if the point group symmetry of a given molecule can be used to predict certain properties, like dipole moment. Test if MacSpartan always gives the proper result for different types of symmetry.

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