Computational Studies and Vibrational Analysis of Sulfa Drug Blog

My research on the Density Functional Theory and Raman spectroscopy of ten different sulfonamide antibiotic derivatives has really been coming along. I have now completed the assigning of the different vibrational modes for all of the bonds in all ten of the antibiotics. This part of the experiment has taken me the longest to complete. As I was creating the graphs of the Raman spectra data, I noticed that my signal to noise ratio was a little low. This means that the peaks weren’t intense enough compared to the background interferences. To improve the signal to noise ratio, I ran my samples three more times each under the same conditions. Then I used to average of all three runs to plot new graphs with more intense data.

Being a part of this project has taught me a lot so far. Not only have I become quite comfortable using the portable Raman spectrometer that we have here at Pace and using the computer program Gaussian to analyze the theoretical data but I have learned that running an experiment requires a lot of patience. A lot of my time is spent waiting for the samples to finish a run and then I am able to analyze it. It also requires a lot of thinking on your feet because not everything goes as planned and you have to be ready for that.

I have finally been able to create a poster to show the results that I have obtained so far. The next step is to assign the functional groups in charge for the molecular vibrations at the particular peaks.

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