Monday, 13. January 2020

To Do:

• Read up on SAPT
  • https://www.youtube.com/watch?v=ou0dltm4zl4
• Figure out how to extract HOMO-LUMO data of just one fragment
• Figure out how to optimise Ethyne-Pd without it ripping itself apart. (it’s just it’s nature)
• Download Wine 5.0Rc5
  • https://dl.winehq.org/wine-builds/macosx/pool/portable-winehq-devel-5.0-rc5-osx64.tar.gz
• Read paper for group meeting from Peter

What I Did

I compiled openbabel for massive, set up some SAPT scripts, started running some ethene jobs and looked over the palladium and nickel output files.

I also started the Pd-Ethyne HF job, so that we can see if there is any interaction at a not-self destructing distance

What I Learned

While we still couldn’t get the palladium jobs to optimise nicely, we did find out some useful stuff, namely:

Palladium

Works end-on (attacking one of the ethyne hydrogen) by lowering the LUMO energy, donating into the anti-bonding orbitals.

Nickel

Seems to lower the HOMO energy, side on (next to the triple bond) stabilising the transition structure by mixing with the \(\pi\) orbitals.

Simply put, they have vastly different mechanisms of action, despite belonging to the same group