Week n+16
Sunday 17/10
What I did today:
- I’ve tabulated the TS bond lengths I’ve been getting and I’ve noticed that some of them don’t line up with the trends, which are also the geometries that have kinked around into weird configurations, so I’m taking properly optimised geometries of those and am re-optimising them in the filed to get better energies. This is setting me back a little bit though.
- The R dond lengths should decrease with increasing \(|\vec F\), and S should increase, with S being much bigger than R
|
C |
R |
S |
na1 \(\vec F = 0.1\:V\cdot\AA^{-1}\) |
1.945 |
1.927 |
1.940 |
na1 \(\vec F = 0.2\:V\cdot\AA^{-1}\) |
1.907 |
1.925 |
1.939 |
Deriv \(\vec F = 0.1\:V\cdot\AA^{-1}\) |
1.911 |
1.898 |
this was already being re-done |
Deriv \(\vec F = 0.2\:V\cdot\AA^{-1}\) |
1.925 |
1.891 |
1.942 (this is from the better optimised geom) |
- I’ve been working on the Appendix, and I think it’s just waiting on the the final bench section to be finished, which hopefully shouldn’t be too far away.
- It’s later in the evening and uh… these results are horrific and all over the place! I guess that derivatisation is out , but on the bright side, I have had a very nice and happy conclusding sentiment to my thesis that:
“Using Equation (11) to calculate the enantiomeric excess (ee) from the rate constants of the non-derivatised form of 2’-aminochalcone, showed stereoselectivity corresponding to an ee of 95.1% for \(|\vec F| = 0.1\:V\cdot\AA^{-1}\) and 99.9% for \(|\vec F| = 0.2\:V\cdot\AA^{-1}\).”
Monday 18/10
Todays list to write:
What I did today:
- I’ve decided that I really need to check \(\ce{R1,R2=NH2}\) as well for the benchmarking section. If it shows a good trend, then I’ll include the derivs in that final section, otherwise I’ll leave those findings out, as per Katya’s recommendations.
- Hopefully these jobs will be done by the morning…
Tuesday 19/10
Todays list to write:
What I did today:
- I got out the last of the \(\ce{R1,R2=NH2}\) jobs and drafted up that final section. I still need to do the conclusion and abstract tomorrow before I send it off.
Wednesday 20/10
Todays list to write:
What I did today:
- Finally god my draft done! now to finish off some marking tomorrow, start to write my PhD application and then get back to polishing my thesis over the next month :)
Writing Tasks
Writing Matrix
Section |
Status |
Notes |
In Progress |
Abbreviations |
First draft done |
|
|
Abstract |
First draft done |
|
|
Intro |
Second draft done |
|
|
Computational details |
First draft done |
|
|
Reaction benchmarking |
First draft done |
|
|
Static \(F_Y\) |
First draft done |
|
|
Static \(F_Z\) |
First draft done |
|
|
Static \(\varepsilon_r\) |
First draft done |
more discussion tying together all of the static scans? |
|
Efield Scans |
First draft done |
I’m not sure what else to add here, but it feels weak. |
|
EDD maps |
First draft done |
perhaps needs a discussion of the implication of these mechanisms? |
|
Relaxed \(\vec F\) |
First draft done |
|
|
Derivatives |
First draft done |
|
|
Final Benchmark |
First draft done |
|
|
Conclusion |
First draft done |
|
|
Acknowledgements |
First draft done |
|
|
Appendices |
First draft done |
|
|