Tautomeric and Conformational Properties of Malonamic Acid Methyl Ester, NH2C(O)-CH2-C(O)OCH3: Electron Diffraction and Quantum Chemical Study
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- 作者：Natalya V. Belova ; Heinz Oberhammer ; Sergey A. Shlykov
- 刊名：Journal of Physical Chemistry A
- 出版年：2008
- 出版时间：May 8, 2008
- 年：2008
- 卷：112
- 期：18
- 页码：4355 - 4359
- 全文大小：200K
- 年卷期：v.112,no.18(May 8, 2008)
- ISSN：1520-5215
文摘
The tautomeric and conformational properties of malonamic acid methyl ester, NH2C(O)-CH2-C(O)OCH3,have been investigated by means of gas-phase electron diffraction (GED) and quantum chemical calculations(HF, B3LYP, and MP2 approximations with different basis sets up to 6-311++G(3df,pd)). Both quantumchemistry and GED at 360(8) K result in the existence of a single diketo conformer in the gas phase. Accordingto GED refinement, this conformer possesses an (ac, sc) conformation with dihedral angles C-C-C(NH2)=O of 140.3(3.0)
and C-C-C(OCH3)=O of 31.1(7.2). The experimental geometric parameters are reproducedvery closely by MP2 and B3LYP methods with large basis sets.
and C-C-C(OCH3)=O of 31.1(7.2). The experimental geometric parameters are reproducedvery closely by MP2 and B3LYP methods with large basis sets.