Last edited 12dec12 by rovani2@illinois.edu
The Modeling of a Diels-Alder Reaction Mechanism and Expansion into Practical Applications
Abstract
My project, as proposed, is to combine the programming and modeling skills I’ve learned in class and on my own with the organic chemistry background I have. Specifically, I am going to model a simple organic reaction using VPython and then expand its implications into real world cases of problems and solutions. Because a large complicated molecule and reaction is out of my skill level and ability, I will stick to a simpler reaction and explain why the mechanism and reaction affect our everyday lives. Here is a link to Wikipedia on the
Diels-Alder reaction.
Here is simple Diels-Alder reaction mechanism
This is the exact reaction that I will be modeling, between 1,3-butadiene and maleic anhydride.
Week of 19Oct12
I decided on a project subject and turned in my project proposal on the Diels-Alder reaction. The proposal is linked in the Documents section
Week of 29Oct12
I wrote a program in VPython that created colored balls in a box, but the balls do not bounce off each other. Instead, they just pass through each other.
Week of 12Nov12
Using my organic molecule modeling set, I built each of the reactants and products, and tried to figure out the absolute coordinates of each of the atoms and bonds. However, we figured out that the easier way to create the molecules in VPython was through frames, and connecting different frames, making the center of each frame as an atom in the molecule.
Week of 19Nov12
I borrowed code from a classmate, James Beadsworth, that would allow balls to bounce off of each other. However, the code that I borrowed was not exactly what I was looking for.
Week of 26Nov12
Using Vpython, tripods and tetrapods were built. Using frames, balls were centered at (0,0,0), and cylinders were lined up along the axes to represent the bonds. After a couple keystrokes, the axes of the molecules line up, and they look like they are conncected, with the spheres at the centers.
Documents:
Proposal
Presentation