Abstract
The geometric structure of dimethyl malonate, CH3OC(O)–CH2–C(O)OCH3, was studied by gas electron diffraction (GED) and quantum chemical methods. We conclude that only diketo conformers exist in the gas phase. According to the GED refinement, a mixture of two diketo conformers is present: 69(10)% (ac,ac) conformer with C2 symmetry (both CO bonds anticlinal relative to the opposite C–C bond) and 31(10)% (sp,ac) conformer with C1 symmetry (one CO bond with synperiplanar, the other CO bond with anticlinal orientation). Ab initio calculations, however, predict a preference of the (sp,ac) conformer rather than the (ac,ac) form.
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