Tautomeric and conformational properties of malonamide, NH2C(O)-CH2-C(O)NH2: Electron diffraction and quantum chemical study

Belova NV; Oberhammer H; Girichev GV; Shlykov SA

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Tautomeric and conformational properties of malonamide, NH2C(O)-CH2-C(O)NH2: Electron diffraction and quantum chemical study

机译：丙二酰胺，NH2C（O）-CH2-C（O）NH2的互变异构和构象性质：电子衍射和量子化学研究

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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 with 6-311++G(3df,pd) basis sets). Both GED and quantum chemistry result in the existence of a single diketo conformer in the gas phase. According to GED refinement this conformer possesses (sc,ac) conformation with one CO bond in synclinal orientation (dihedral angle tau(OC-C-C) = 49.0(3.0)degrees) and the other CO bond in anticlinal orientation (dihedral angle tau(OC-C-C) = 139.5(3.3)degrees). The experimental geometric parameters are reproduced very closely by the B3LYP method.

机译：丙二酰胺NH2C（O）-CH2-C（O）NH2的几何结构已通过气相电子衍射（GED）和量子化学计算（6-311 ++ G（3df，pd）的B3LYP和MP2近似）进行了研究基集）。 GED和量子化学都导致气相中存在单个二酮构象异构体。根据GED的改进，该构象异构体具有（sc，ac）构象，其中一个CO键在向斜取向（二面角tau（OC-CC）= 49.0（3.0）度），而另一个CO键在反斜取向（二面角tau（OC）） -CC）= 139.5（3.3）度。通过B3LYP方法非常精确地再现了实验几何参数。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第11期|共5页
作者
Belova NV; Oberhammer H; Girichev GV; Shlykov SA;
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VIBRATION-ROTATION INTERACTION; CRYSTAL-STRUCTURE; MALONALDEHYDE; ACETYLACETONE; NYLONS; MODEL; DERIVATIVES;

机译：振动-旋转相互作用;晶体结构;丙二醛;乙炔;尼龙;模型;衍生物;

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1. Tautomeric and conformational properties of malonamide, NH2C(O)-CH2-C(O)NH2: Electron diffraction and quantum chemical study [J] . Belova NV, Oberhammer H, Girichev GV, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第11期

机译：丙二酰胺，NH2C（O）-CH2-C（O）NH2的互变异构和构象性质：电子衍射和量子化学研究
2. Tautomeric and conformational properties of malonamic acid methyl ester, NH2C(O)-CH2-C(O)OCH3: Electron diffraction and quantum chemical study [J] . Belova NV, Oberhammer H, Shlykov SA The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第18期

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Tautomeric and conformational properties of malonamide, NH2C(O)-CH2-C(O)NH2: Electron diffraction and quantum chemical study

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