Timeline for Generating molecular graph Laplacian based on Hückel theory
Current License: CC BY-SA 4.0
13 events
| when toggle format | what | by | license | comment | |
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| Oct 19, 2019 at 6:00 | history | tweeted | twitter.com/StackChemistry/status/1185435536145682432 | ||
| Oct 18, 2019 at 19:30 | history | edited | Blade |
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| Oct 18, 2019 at 16:39 | history | edited | Blade | CC BY-SA 4.0 |
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| Oct 18, 2019 at 2:08 | vote | accept | Blade | ||
| Oct 17, 2019 at 6:28 | history | became hot network question | |||
| Oct 17, 2019 at 1:39 | comment | added | Geoff Hutchison | I'm not sure what you mean by 'rejected the entry' but if you have questions, feel free to contact me outside of Chem.SE. Suffice to say that neither of these compounds can be treated with regular Hückel. | |
| Oct 17, 2019 at 1:38 | comment | added | Geoff Hutchison | I'm not quite sure why that particular SMILES wouldn't generate conformers from RDKit (sounds like a bug), but you can in Open Babel. | |
| Oct 16, 2019 at 23:54 | comment | added | Blade | Not necessarily. Take 'CC12CCC1CC2' for instance, RDKit gives zero conformations. I tried using original QM9 database that you once referenced, but then for smiles like 'C[C@@H](C[NH3])C(=O)[O]' it rejected the entry. | |
| Oct 16, 2019 at 22:43 | comment | added | Geoff Hutchison | See also: Comparing the Hückel and Extended Hückel methods | |
| Oct 16, 2019 at 22:40 | comment | added | Geoff Hutchison | You could always generate a conformer from the SMILES and use extended Hückel - my guess is that it's a lot more accurate and useful. (Simple Hückel is really only useful for $\pi$ conjugation) | |
| Oct 16, 2019 at 22:40 | answer | added | Geoff Hutchison | timeline score: 7 | |
| Oct 16, 2019 at 22:22 | history | edited | Blade | CC BY-SA 4.0 |
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| Oct 16, 2019 at 22:17 | history | asked | Blade | CC BY-SA 4.0 |