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Thursday, 20. February 2020

To do

  • Optimise TEMPO anion
    • Genmer/Molclus TEMPO anion
    • SAPT/HF TEMPO anion
  • Look into pyrrole N-H bonding
    • Bond length
    • Charge analysis
  • Update scripts and notebook to include TEMPO

What I did

11:26 AM

After submitting the tempo radical to optimise last night, it turns out that we want to tempo anion:


That means I have to re-optimise the structure.

I’m also getting on some analysis to look at what’s happening with the pyrrole N-H bond, to see if the pyrrole is trying to donate a proton. It doesn’t look like it is from preliminary results though.

12:44 PM

System \(\ce{H-ion}\) Distance (\(\AA\)) \(\Delta\ce{N-H}\) Bond length (\(\AA\)) Ion charge CHELPG (au) \(\Delta\)N Charge CHELPG (au) \(\Delta\)H Charge CHELPG (au) Ion charge Hirshfeld (au) \(\Delta\)N Charge Hirshfeld (au) \(\Delta\)H Charge Hirshfeld (au)
Pyrrole-\(\ce{Cl-}\) 2.173 \(+0.017\) -0.923 +0.10 +0.001 -1.000 -0.008 -0.058
Pyrrole-\(\ce{N(CN)2-}\) 1.947 (To \(\ce{C#N}\) N) \(+0.011\) -0.955 +0.021 +0.042 -0.881 -0.010 -0.027
Pyrrole-\(\ce{C(CN)3-}\) 2.546 (To \(\ce{C#N}\) N) \(+0.001\) -0.948 -0.118 +0.032 -0.945 -0.017 -0.009