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Joanne Stewart, Hope College
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New ideas for lab project with research and computational components?

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.

Adam R. Johnson, Harvey Mudd College
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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.

Adam R. Johnson, Harvey Mudd College
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I've always wanted to do this experiment too.  Have each student make a different Cr(CO)3(arene) complex and monitor by IR.  This was written up in J Chem Ed within the past 5 years I think but don't have the reference handy.  This only sort of tangentially impacts your original question, but I think it would be a good one to do.
Joanne Stewart, Hope College
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We found a J Chem Ed article about a Cu(III) tetraamide complex that has connections to green oxidation chemistry. http://www.jce.divched.org/Journal/Issues/2004/Feb/PlusSub/V81N02/p182.pdf

We're wondering if it would be possible for students to make it (it's a microscale synthesis) and then for their research project apply it to an oxidation reaction.

Not sure what we would do computationally. And we're still looking for other ideas.

Joanne Stewart

Joanne Stewart, Hope College
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J Chem Ed has a couple papers about metathesis chemistry that are possible starting points: http://www.jce.divched.org/Journal/Issues/2007/Dec/jceSubscriber/p1998.pdf

Students could make a catalyst and explore its reactivity. Any thoughts?

Joanne Stewart

Nancy Scott Burke Williams, Scripps College, Pitzer College, Claremont McKenna College
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I don't see any giant red flags, since you want it to react with oxygen.  Unless I missed i in the paper, it's less clear what you'd oxidize with it, though if you found a good system, you might get catalytic oxidation given its facile reaction with O2.  

I have to say, "superfiltration" on silica is ideal for microscale.  You can put a little silica into a glass wool pipette and a little acetone, and with a second pipette, suck the acetone and  silica up and down a few times to make a slurry and let it settle.  Works great.