Talk:Mod:nht10mod3

Introduction absent

Cope rearrangement Some conformers optimised. Why do you mean by “the point group of 1,5 Hexadiene with "anti" linkage was found to be Ci/C1”? The point group can not be Ci and C1 at the same time. You should interpret the results of the frequency calculation. What was the point of doing it? Too many figures: Choose only the most important ones, the ones that you need to illustrate/ explain important points. Ask yourself: does the figure add some information to the text? Transition states optimised. But did you check for one and only one imaginary frequency? What can you conclude from IRC calculation? What is the preferred mechanism?

Diels Alder You have not located the Diels-Alder transition structure but the symmetric product, where the reaction path bifurcates due to symmetry breaking. This can be determined by looking at the imaginary mode in Gaussview this would have been apparent. Analysis of the forming bond distances would also have revealed this. To find the correct TS using Berny optimization, you should place the two fragments further (2.2 Ang) apart. The calculations on the cyclohexadiene + maleic anhydride did not converge! You should have used the opt=noeigen keyword Your results show the exo form is lower in energy so your discussion is not backed up by your calculations

Overall Need more explaination the overall goal of the exercise, justify the methods used, and interpret the results. Check calculations carefully to ensure the result is meaningful.