Talk:Mod:organic2124

Part 1: "Once these had been drawn out the molecular dynamics was run using the MM2 force field" No, you did not use molecular dynamics, only molecular mechanics. You could have discussed more the difference between kinetic and thermodynamic control. Good results.

Part 2: Could have made more in the discussion of how to handle the Mg (ie "MeMgI present produced an error message and so could not be run") (MM2 is able to handle metals if it has the appropriate force field parameters). "and the energy with the molecule below the plane of the ring was 162 kcal/mol." This energy is so large, there must be an error with your molecule. Did your energy ring any alarm bells? Discussion not too bad!!

Part 3: " molecule 11 had an overall energy of 128 kcal/mol," This again is so large as to be unreasonable. Well spotted that value for 10 was too high because the rhs ring has come out boat rather than chair! bit more discussion, and citation of literature please.

Part 4: Your orbitals look mostly OK, but they do not appear to have a plane of symmetry (they should do). I wonder what caused that? A bit more discussion about what causes the vibrational values to change etc, ie mixing of the HOMO with the LUMO+1?

Project: interesting project! In your comparison of the 13C, tabulating the errors might be better than how you present it. That way, the biggest errors would stand out. The biggest is about 9ppm? Did you try to apply the correction noted in the notes for esters? "expected output for this was that one of the diasteroisomer had a positive value and the other had a negative value." This need not be true!! You are thinking of enantiomers, not diastereomers!! I take it no expt value for the rotation was reported?

Good effort overall!