Difference between revisions of "Hannah"
Jump to navigation
Jump to search
| Line 9: | Line 9: | ||
With geometry optimization | With geometry optimization | ||
| − | [[File:molecule (2).png| | + | [[File:molecule (2).png|200px]] |
But PubChem's 3D structure has both oxygens pointing in the same direction | But PubChem's 3D structure has both oxygens pointing in the same direction | ||
| − | [[File:Acetylacetone_400×300_3D_Conformer.png| | + | [[File:Acetylacetone_400×300_3D_Conformer.png|200px]] |
But NIST has the oxygens pointing different directions | But NIST has the oxygens pointing different directions | ||
| Line 21: | Line 21: | ||
Proton NMR (Hartree-Fock) | Proton NMR (Hartree-Fock) | ||
| − | [[File:nmrKeto.png| | + | [[File:nmrKeto.png|200px]] |
==Enol Acetylacetone== | ==Enol Acetylacetone== | ||
| − | [[File:molecule.png| | + | [[File:molecule.png|200px]] |
Proton NMR (Hartree-Fock) | Proton NMR (Hartree-Fock) | ||
[[File:nmrEnol.png|300px]] | [[File:nmrEnol.png|300px]] | ||
| + | |||
| + | A reminder of Proton NMR stretches: | ||
| + | |||
| + | [[File:nmr1.gif|300px]] | ||
Revision as of 18:28, 15 April 2021
Tautomers of Acetylacetone (C5H8O2)
Usually the keto tautomer is favored
Keto = ketone
Enol = alcohol
- may also be referred to as an alkenol
Keto Acetylacetone
With geometry optimization
.png)
But PubChem's 3D structure has both oxygens pointing in the same direction
Error creating thumbnail: File missing
But NIST has the oxygens pointing different directions
Proton NMR (Hartree-Fock)
Enol Acetylacetone
Proton NMR (Hartree-Fock)
A reminder of Proton NMR stretches:
