Matthew Grandbois, Eric Nelson, Sarah MaddenPurpose:
The purpose of this lab is to determine the structure of the unknown compound from our unknown lab and to locate a crystal structure for the molecule.
We determine our compound to be cyclohexanone from the spectroscopy tests that we used. From there we were assisted by our professor and assistants in the use of two programs to determine our structure and crystal structure. We used HyperChem to display the molecule and calculate the vibrations of it. Some UV-vis calculations were also done using HyperChem. To determine the crystal structure we used a programs called CSD (Cambridge Structural Database) and a molecular modeling programs called Spartan. We then compared all of the images that we received from the programs.
Figure 1.1 The highest occupied molecular orbitals of cyclohexanone.
Figure 1.2 The lowest unoccupied molecular orbitals of cyclohexanone.
Figure1.3 The vibrations of cyclohexanone.
Figure 1.4 The vibrational spectrum of cyclohexanone.
We also used the CSD and Spartan programs, but could not get them to work properly on our web page.
In conclusion, we found the structure of the cyclohexanone. It is a closed ring of six carbon atoms with two hydrogen atoms attached to each carbon, except one carbon atom is double bonded to an oxygen atom.