(E)-Methyl 2-anilinomethylene-3-oxobutanoate: X-ray and density functional theory studies
Artikel i vetenskaplig tidskrift, 2007

Molecules of the title compound, C12H13NO3, are not planar and are stabilized by electrostatic interactions, as the dipole moment of the molecule is 3.76 D. They are also stabilized by intramolecular hydrogen bonds of N...O and C...O types, and by a complicated network of weak intermolecular hydrogen bonds of the C...O type. This paper also reports the theoretical investigation of the hydrogen bonding and electronic structure of the title compound using natural bond orbital (NBO) analysis.

density functional theory

X-ray strucrure determinatio

natural bond orbital analysis

Författare

Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Eva Scholtzová

Viktor Milata

Tomas Solcan

Acta Crystallographica Section C: Crystal Structure Communications

0108-2701 (ISSN) 1600-5759 (eISSN)

Vol. C63 o552-o554

Ämneskategorier

Farmaceutisk vetenskap

Biokemi och molekylärbiologi

Medicinsk bioteknologi (med inriktning mot cellbiologi (inklusive stamcellsbiologi), molekylärbiologi, mikrobiologi, biokemi eller biofarmaci)

Organisk kemi