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Conformers of 1,2,3-propanetriol triacetate (triacetin)
The following is a collection of triacetin conformers. They are described in the following article:
How many conformers of the 1,2,3 propanetriol triacetate are present in gas phase and in aqueous solution ?
D.G. Papageorgiou, I.N. Demetropoulos, I.E. Lagaris, P.T. Papadimitriou
Tetrahedron 52 (1996) 677-686.
DOI: 10.1016/0040-4020(95)00918-3
Download:
- All conformers in xyz format (no connectivity).
- All conformers in Tinker xyz format (includes connectivity).
- Conformational energies calculated with the MM2(91) force field in Tinker 5.0.
| View with Jmol (Opens in new popup window) |
MM2 energy (Kcal/mol) |
Download | |
|---|---|---|---|
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15.1535 | min001.xyz | Tinker xyz |
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15.3067 | min002.xyz | Tinker xyz |
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15.4434 | min003.xyz | Tinker xyz |
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15.4442 | min004.xyz | Tinker xyz |
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15.4858 | min005.xyz | Tinker xyz |
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15.5005 | min006.xyz | Tinker xyz |
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15.6082 | min007.xyz | Tinker xyz |
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15.6251 | min008.xyz | Tinker xyz |
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15.6419 | min009.xyz | Tinker xyz |
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15.6842 | min010.xyz | Tinker xyz |