Propranolol Blog Post 5
Samyu Y -
This week, I got a data set on variables using a 3D simulation of the molecules bonding and sorted them through Excel. This process took quite a while as the data was quite extensive and kept making my computer crash. In addition, I managed to take the average and standard deviation of my data and calculate the energy levels of the atoms for each of the solvents. Finding the energy levels helps to predict where the molecules will bind to one another as a higher electronegativity difference is a strong indication for a bond to occur between the different molecules. I put the mean of the energy levels on a graph while organizing them by the co-solution they were bonded with and placed standard deviation bars on each bar. Unfortunately, most of the columns were overlapping with one another and the means were very close to each other. Therefore, I think an error was present where the spectrum is only being analyzed on the base carbon spectrum and not with the simulation’s prediction of the Hydrogen spectrum so all of the solutions are appearing very similar to one another. I’m going to retry these simulations to hopefully resolve the error and if that doesn’t work, switch the software I am using to make sure that the results I am getting are accurate because it is extremely abnormal for solutions with very different polarity levels to have similar spectrum emissions and energy levels. Aside from that, I am still working on making the actual solutions which I hope to do either this week or in the next.
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