Week #8 (Due Sunday, March 14 and 21(see below))

1. (Due 3/14) Complete the tutorial “3-Cyano-4-methylcyclohexenyl Radical” Chapter 3 of Spartan Tutorial and Users Guide.

a. Answer any questions in the tutorial.

b. Record the lowest energy from the MMFF conformer analysis

c. Record the final energy of the AM1 equilibrium geometry

d. Record the single point energy from the Hartree-Fock calculation

e. Based on reading the output estimate the time required to perform a conformational analysis using the AM1 method? Hartree-Fock method?

2. (Due 3/21) Use Dr. Gilbert’s HMO program to model the same system (excluding the sp³ hybridized carbons). When describing the nitrogen assume it is of the (C=N-) type, so there will only be 5 pi electrons, not 7. Compare the electron densities from the HMO program with the SOMO and discuss.