Check recent lanthanide ligands #21
Description
Check to make sure we have all ligands in https://doi.org/10.1021/acs.jcim.3c01832
"Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set"
| name | SMILES | frequency | charge (e) |
|---|---|---|---|
| Neutral Systems | |||
| acetonitrile | CC#N | 252 | 0 |
| ammonia | N | 463 | 0 |
| bipiperidine | N1CCCCC1-C2CCCCN2 | 205 | 0 |
| carbon monoxide | [C–]#[O+] | 252 | 0 |
| diethylenetriamine | NCCNCCN | 164 | 0 |
| ethanol | CCO | 225 | 0 |
| ethylendiamin | NCCN | 197 | 0 |
| methanol | CO | 272 | 0 |
| pyridine | C1CCNCC1 | 242 | 0 |
| pyrazine | C1CNCCN1 | 267 | 0 |
| tetrahydrofuran | C1CCCO1 | 217 | 0 |
| trimethylphosphine | CP(C)C | 228 | 0 |
| trimethylphosphine oxide | CP(═O)(C)C | 245 | 0 |
| trimethylphosphite | COP(OC)OC | 216 | 0 |
| water | O | 240 | 0 |
| Ionic Systems | |||
| azide | [N–]═[N+]═[N–] | 196 | –1 |
| acetylacetonate | CC(═CC(═O)C)[O–] | 177 | –1 |
| benzoate | C1═CC═C(C═C1)C(═O)[O–] | 155 | –1 |
| bromide | [Br–] | 179 | –1 |
| chloride | [Cl–] | 182 | –1 |
| cyanide | [C–]#N | 395 | –1 |
| ethanolate | CC[O–] | 193 | –1 |
| fluoride | [F–] | 202 | –1 |
| glycinate | C(C(═O)[O–])N | 167 | –1 |
| hydroxide | [OH–] | 174 | –1 |
| iodide | [I–] | 186 | –1 |
| isothiocyanate | S═C═[N–] | 187 | –1 |
| methanolate | C[O–] | 204 | –1 |
| nitrate | N+([O–])[O–] | 178 | –1 |
| nitrite | N(═O)[O–] | 197 | –1 |
| thiocyanate | [S–]C#N | 203 |