2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
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 stabl...
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| Main Authors: | , , , , |
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| 格式: | Article |
| 出版: |
International Union of Crystallography
2004
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| 主題: | |
| 在線閱讀: | http://eprints.um.edu.my/5847/ http://www.scopus.com/inward/record.url?eid=2-s2.0-18444403481&partnerID=40&md5=4e583c4e34ec93a72cf5d572495a5c5a |
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| 總結: | 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. |
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