Tautomeric and Conformational Properties of Malonamide, NH2C(O)-CH2-C(O)NH2: Electron Diffraction and Quantum Chemical Study

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• 作者：Natalya V. Belova ; Heinz Oberhammer ; Georgiy V. Girichev ; Sergey A. Shlykov
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：March 22, 2007
• 年：2007
• 卷：111
• 期：11
• 页码：2248 - 2252
• 全文大小：182K
• 年卷期：v.111,no.11(March 22, 2007)
• ISSN：1520-5215

文摘

The geometric structure of malonamide, NH₂C(O)-CH₂-C(O)NH₂, has been investigated by gas electron diffraction (GED) and quantum chemical calculations (B3LYP and MP2 approximations with6-311++G(3df,pd) basis sets). Both GED and quantum chemistry result in the existence of a single diketoconformer in the gas phase. According to GED refinement this conformer possesses (sc,ac) conformationwith one C=O bond in synclinal orientation (dihedral angle (O=C-C-C) = 49.0(3.0)deg.gif">) and the otherC=O bond in anticlinal orientation (dihedral angle (O=C-C-C) = 139.5(3.3)deg.gif">). The experimental geometricparameters are reproduced very closely by the B3LYP method.