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 |