Jump to content

Talk:Mod:1CJKIM

From ChemWiki

Feedback

cyclopentadiene

Good results but somewhat terse analysis. Thus which part of the energy of 3/4 contributes most to the difference between the two?

What do you mean by "The activation energies of the hydrogenation of the double bond for norbornene ring"? Was this transition states? But you did not locate them for your system?

Taxol

Very thorough analysis of the conformations. Well done!! Discussion of hyperstability?

NMR

Good results but you have not really either presented them particularly well or analysed them in any statistical sense.

In your thermochemistry,there seems to be a problem. You quote the chair as -1651.464675 and the boat as -1651.469893. So the boat is more negative, ie lower. But you state the opposite?

Epoxides

X-ray

You state " The shorter C-O bond is in an ideal position where the electron density can be donated from the oxygen lone-pairs of the ring." but you do not really go on to explain how this effect arises . You could look at the orientation of the lone pair wrt the C-O bond? No discussion of Jacobsen at all!

NMR

"The results were compared with the literature values and were found be in good agreement of each other." How good? Need to be quantitative here!

Rotations

There are many lit values for the rotation of styrene oxixe, you need to quote more than just the one that agrees with your calculation. No results for the stilbene oxide?

NCI and QTAIM

Rather brief discussions, "he are attractive forces which is evidence to show a successful reaction can take place." is too vague.

Suggestion

Not sure I undertand "A further analysis can be done on methyloxirane, which is a small epoxide which has an optical rotation btween -300° and 300°." This makes no sense to me. I doubt it really has a high rotation.

A lot of lack of attention to detail in your report, and more analytical discussion is needed.