2-(3-Carboxymethyl-4-nitrophenyl) propionic acid

Huo, L.H. and Ng, S.W. and Zain, Sharifuddin Md and Zhao, H. and Gao, S. (2004) 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid. Acta Crystallographica Section E: Structure Reports Online, 60 (8). o1394-o1396. ISSN 1600-5368

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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.

Item Type: Article
Additional Information: Department of Chemistry, Faculty of Science Building, University of Malaya, 50603 Kuala Lumpur, MALAYSIA
Uncontrolled Keywords: Computational geometry, Crystal structure, Hydrogen bonds, Hydrolysis, Mixtures, Molecular structure, Substitution reactions, Aromatic rings, Dicarboxylic acid, Molecular distortion, Propionic acid, Carboxylic acids
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science > Dept of Chemistry
Depositing User: Miss Malisa Diana
Date Deposited: 19 Apr 2013 01:04
Last Modified: 31 Jan 2019 06:30
URI: http://eprints.um.edu.my/id/eprint/5847

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