Our inorganic lab has a long project where the students do several literature-based syntheses and then propose and carry out a new step (using their product in an organic transformation) that hasn't been done before. I really like this approach, but am not that thrilled with the chemistry we're doing and would like to add a computational component.
I have an opportunity this summer (meaning I have a student to work on this!) to develop a new project. So I'm fishing for new ideas. We are open to just about any kind of synthesis (main group, transition metal, and solid state, maybe, but that's not my strength). And we're open to just about any kind of computation. We'll be using WebMO as our computational interface. I guess the "research" step could be computational, although I'd prefer it be a synthesis step.
So if you have a germ of an idea, we can do the leg work of digging into the literature on it. Or if you have a more developed idea, we would be love to collaborate! Please post your replies to this forum.
The students in my course have the option to make a series of Mn compounds with dppm (that they can make from liquid ammonia reduction). the syntheses are from a J Chem Ed article ( Carriedo, G. A. J. Chem. Educ., 1988, 65, 1020.) Check out the "Manganese Carbonyl experiment" under the organometallic section.
MnBr(CO)5 + dppm --> fac-MnBr(dppm)(CO)3
fac-MnBr(dppm)(CO)3 + P(OPh)3 --> cis-mer-MnBr(dppm)(POPh)3(CO)2
cis-mer + NOBF4 --> cationic intermediate
cation + hydrazine --> trans-MnBr(dppm)(POPh)3(CO)2
you could (and I have wanted to) do calculations on the cis-mer, cation, and trans complexes to explain the geometry change that takes place upon oxidation. I was going to try this out myself this summer and build it in as additional characterization for next year's class. For alternative syntheses, the could use different auxiliary phosphines and build up a dataset as a class to compare CO stretching frequencies, etc.