Supported Solvents and Initiators
Supported Solvents
Updating this list is more involved. Please write me if you would like a new initiator or solvent added.
| Solvent | Acronym | Smiles |
|---|---|---|
| Water | SPC | |
| Acetonitrile | MeCN | CC#N |
| Chloroform | CHL | C(Cl)(Cl)Cl |
| Dimethylformamide | DMF | CN(C)C=O |
| Dimethyl Sulfoxide | DMSO | CS(=O)C |
Solvent parameters are hard-coded, and are not derived from ACPYPE for each run like the functional monomers. VirualChemistry.org entries are available here and are originally from Caleman et al.. A combination are used, with new atom types supplied for Caleman's molecules.
| Solvent Acronym | Target Density (kg/mol) | Acpype GAS | Acpype BCC | VirtualChemistry.Org |
|---|---|---|---|---|
| CHL | 1489 | 1365 (-8%) | 1371 (-8%) | 1466 (-2%) |
| DMF | 944 | 955 (1%) | 957 (1%) | 924 (-2%) |
| DMSO | 1100 | 1095 (0%) | 1096 (0%) | 1115 (1%) |
| MeCN | 786 | 723 (-8%) | 726 (-8%) | 789 (0%) |
Supported Initiators
| Initiator | Acronym | Smiles |
|---|---|---|
| Ammonium Persulfate | APS | [NH4+].O=S(=O)([O-])[O] |
| 4,4'-Azobis(4-cyanopentanoic Acid) | ACPA | C[C](CCC(O)=O)C#N with N#N |
| Azobisisobutyronitrile | AIBN | C=CC(=O)N with N#N |
| Tetramethylethylenediamine | TEMED/TMEDA/TMD | N(CCN(C)C)(C)C |