CH Stretches as Probes of Molecular Structure

We have developed approaches to calculating IR spectra that allow us to identify the effect of CH stretch conformation on the structure of the spectrum. Below are some examples and outcomes.

The below figure shows the CH stretch states on this right and the overtones of the scissor states on the left.

We utilized this  approach to identify at what point a floppy chain will bend back on itself in a collaboration with the Zwier group at Purdue University.