Everyone's favorite asymmetric molecule.
So I figured since a good portion of my summer is dedicated to this molecule, I might as well let people know what it "looks like" (of course it looks nothing like this). Anyway, this is the classical ball-and-stick model of the S enantiomer of 2-chloropropionitrile, and calculating its gas-phase specific rotation at fixed wavelengths (more specifically, its optical rotatory dispersion curve as a function of methyl torsion) is one of my major summer tasks. I'm comparing the results of Density Functional Theory (a semiempirical quantum chemical method developed in the seventies that can provide reasonable expectation values while avoiding explicit calculation of most wavefunctions) to Coupled Cluster Theory (which is more computationally expensive, but is purely ab initio (no experimental data involved) and does converge to the CI solution for the wavefunctions involved). We have gas-phase data for the optical rotation of this particular molecule in the gas phase and in several solvents, so we have real numbers to compare with. I'll let y'all know how it goes. Oops, I wrote y'all.
In other news, I went hiking with some of the REU crew last Saturday. Not a long hike really, but there was a pretty sweet waterfall at the top which Mistry and I almost got ticketed for attempting to climb :) We returned after a quick swim. It was fun.
In other news, I went hiking with some of the REU crew last Saturday. Not a long hike really, but there was a pretty sweet waterfall at the top which Mistry and I almost got ticketed for attempting to climb :) We returned after a quick swim. It was fun.