N. Belova, H. Oberhammer, G. Girichev
Feb 18, 2004
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Influential Citations
5
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Journal
Journal of Molecular Structure
Abstract
Abstract The geometric structure of dimethyl malonate, CH 3 OC(O)–CH 2 –C(O)OCH 3 , 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 C 2 symmetry (both CO bonds anticlinal relative to the opposite C–C bond) and 31(10)% (sp,ac) conformer with C 1 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.