This homework is a little different. We will use the cool web base ab initio site by Perri at Sonoma State U. Download the following paper and review the concept (http://pubs.acs.org/doi/pdf/10.1021/ed5004228). Follow the directions on this tutorial (you only need to install Avogadro). We will use this package multiple times in this class so make sure you can complete the tutorial.
To see to the tutorial:
- click here: https://chemcompute.sonoma.edu/index.html
- click "researcher mode"
- click on red/blue molecular orbital
- click on "tutorial" on top right
Full credit will be given for this homework if you turn in an exported image (print out, screen shot, or digitally) of the following molecular orbitals in benzene:
- The lowest energy orbital
- The highest energy orbital
- the lowest lying \(\pi\) molecular orbital.
You can use any basis set you want (or even any method, although we have not discussed the differences), but to identify the lowest energy \(\pi\) molecular orbital, you need to pick it out visually from the other ones (it is not he lowest orbital shown, which will have sigma bond character).
Qualitatively characterize the molecular orbitals you found above. That is, how would you describe them in terms of underlying atomic orbitals, nodal structure, delocalization, and geometry.
What are the energies of the molecular orbital above (in kJ/mol); the energy unit in the output of the program is Hartrees (a.u.)..