I am interested in learning about strategies for drawing reaction coordinate plots from the reaction mechanism. The sketches I am after don't need to be highly accurate or precise, but should reflect any notable intermediate states. For example, how would I draw the reaction coordinate diagram of a nucleophilic substitution of an arene showing features like the formation of the sigma complex, and the return to aromaticity via depronation?

  • $\begingroup$ Usually these are calculated by finding a transition state then the two intrinsic reaction coordinates to get to the transition state. The results of these two files are knitted together to give an intrinsic reaction coordinate for that part of the reaction. The result can be viewed using jmol (or similar) and the energy of each frame from can be plotted ... see chemapps.stolaf.edu/jmol/jmol.php?source=https://… and right click and play to see what I mean. $\endgroup$ – user1945827 Feb 6 '17 at 15:37

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