probset7_11 - energy of this transition using H¨uckel...

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Chemistry 21b Problem set # 7 Out: 25Feb2011 Due: 02Mar2011 2. Set up the secular determinant for cyclobutadience using H¨uckel theory, and calculate the π - electronic energies (feel free to use Matlab, etc. here). Compare the stability of cyclobutadiene to two isolated ethylene molecules. Finally, what do Hund’s rules say about the ground state of cyclobutadiene and what does all this say about its stability and reactivity? 3. The peaks of the π * π transitions of ethylene, butadiene, and hexatriene lie at 171, 217, and
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Unformatted text preview: energy of this transition using H¨uckel theory (think about what values of k are appropriate for the HOMO and LUMO for these even carbon atom numbered “straight chain” hydrocarbons). Using the data for butadiene and hexatriene, what values of β result? 4. Starting from eq. (22.5) in the lecture notes, show that as V → ∞ the Kronig-Penney model yields the energies for a particle-in-a-box, as expected. Responsible TA for Problem Set #7: Jason Crowley ([email protected])...
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