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, DOI https://doi.org/10.1107/S1600536804017817.
Full text not available from this repository.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 |
|---|---|
| Funders: | UNSPECIFIED |
| 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 > Department 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 |
Actions (login required)
 |
View Item |
