2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
Document Type
Article
Publication Date
1-1-2004
Abstract
The molecules of 2-(3-Carboxymethyl-4-nitrophenyl)propionic acid were linked by two pairs of hydrogen bonds into a linear chain structure. The nitro group distorts the bond dimensions of the aromatic ring. The energy of the geometry-optimized structure was calculated to be 146.6 kcal mol- more stable than the X-ray structure. The theoretical structure showed no significant distortion of the aromatic ring. It was found that the atom C4 is more positive than the adjacent methylene C atom, whereas atom C6 is more negative than the adjacent methine C atom. Atom C4 and C6 are both more positive than their adjacent neighbors in the crystal structure.
Keywords
Computational geometry, Crystal structure, Hydrogen bonds, Hydrolysis, Mixtures, Molecular structure, Substitution reactions, Aromatic rings, Dicarboxylic acid, Molecular distortion, Propionic acid, Carboxylic acids
Divisions
CHEMISTRY
Publication Title
Acta Crystallographica Section E: Structure Reports Online
Volume
60
Issue
8
Publisher
International Union of Crystallography
Additional Information
Department of Chemistry, Faculty of Science Building, University of Malaya, 50603 Kuala Lumpur, MALAYSIA