Tautomeric and conformational properties of malonamic acid methyl ester, NH2C(O)-CH2-C(O)OCH3:: Electron diffraction and quantum chemical study

被引：3

作者：

Belova, Natalya V. ^{[1
]}

Oberhammer, Heinz ^{[2
]}

Shlykov, Sergey A. ^{[1
]}

机构：

[1] Ivanovo State Univ Chem & Technol, Ivanovo 153460, Russia

[2] Univ Tubingen, Inst Phys & Theoret Chem, D-72076 Tubingen, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 18期

关键词：

D O I：

10.1021/jp711390a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 quantum chemistry and GED at 360(8) K result in the existence of a single diketo conformer in the gas phase. According to GED refinement, this conformer possesses an (ac, sc) conformation with dihedral angles C-C-C(NH2)= O of 140.3(3.0)degrees and C-C-C(OCH3)= O of 31.1(7.2)degrees. The experimental geometric parameters are reproduced very closely by MP2 and B3LYP methods with large basis sets.

引用

页码：4355 / 4359

页数：5

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