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:¶

• Equatorial fields have no impact on the stereoselectovity, and any deviation from equatorial will have an increasing effect
• Finish off final benchmark section
• Finish of conclusion
• Finish off abstract
• Abstract figure?

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:¶

• Finish off final benchmark section
• Finish of conclusion
• Finish off abstract
• Abstract figure?

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:¶

• Finish off final benchmark section
• Finish of conclusion
• Finish off abstract
• Abstract figure?

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 :)

• Review the few red points left in the thesis (it’s just the intro atm)
• Finish off the rest of the drafty first edit, including all of the front/tail matter
• Add more discussion with comparison to literature
• Review the paper by Wang et al. to find any other analysis that you should perform, or any other things that should be discussed.

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