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Dr. A. Daniel Boese, Dr. Michael Kirchner, Prof. Dr. Gustavo A. Echeverria and Prof. Dr. Roland Boese Ethyl Acetate: X-ray, Solvent and Computed Structures ChemPhysChem 14

Version of Record online: 25 OCT 2012 | DOI: 10.1002/cphc.201200724

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Harder than you′d think: Ethyl acetate was crystallized in situ and the crystal structure was determined (see picture). These results are compared to ab initio calculations on both the solid-state and the molecular levels. The syn-periplanar conformation as found in the crystal is established as the minimum. Several DFT-D2 methods differ significantly from experiment.

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