title: Tautomeric and conformational properties of malonamide, NH2C(O)-CH2-C(O)NH2: electron diffraction and quantum chemical study.
abstract: 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 C=O bond in synclinal orientation (dihedral angle tau(O=C-C-C)=49.0(3.0) degrees) and the other C=O bond in anticlinal orientation (dihedral angle tau(O=C-C-C)=139.5(3.3) degrees). The experimental geometric parameters are reproduced very closely by the B3LYP method.
authors: Ivanovo State University of Chemistry and Technology, Ivanovo 153460, Russia. belova@isuct.ru
authors: Natalya V
authors: NV
authors: Belova
authors: Heinz
authors: H
authors: Oberhammer
authors: Georgiy V
authors: GV
authors: Girichev
authors: Sergey A
authors: SA
authors: Shlykov