Zain, Sharifuddin Md and Ng, S.W. and Mohammad, M.R. (2005) Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1). Malaysian Journal of Science, 24 (2). pp. 71-77. ISSN 1394-3065,
Full text not available from this repository.Abstract
In the crystal structure of 2,4,6-trinitrophenol:3-methyl-4-nitropyridine N-oxide (1/1) (TNP:POM), the hydroxyl group of TNP is hydrogen bonded to the N-oxide oxygen atom of POM [O⋯O = 2.607(5) Å], and adjacent molecules are linked by a supramolecular C-H$_{aromaric}$⋯O$_{N-oxide}$ interaction across a center-of-inversion to form a weakly-held TNP:POM dimer. The ortho-nitro group that engages in hydrogen bonding is nearly coplanar with the aromatic ring of the TNP moiety whereas the ortho-nitro group that is free is severely twisted. Geometry-optimization calculations at B3LYP/6-31G* level was also carried out for comparison.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Additional Information: | Department of Chemistry, Faculty of Science Building, University of Malaya, 50603 Kuala Lumpur, MALAYSIA |
| Uncontrolled Keywords: | 2,4,6-Trinitrophenol; Picric acid, POM; Crystal structure; Geometry optimization |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Faculty of Science > Department of Chemistry |
| Depositing User: | Miss Malisa Diana |
| Date Deposited: | 22 Apr 2013 01:48 |
| Last Modified: | 27 Apr 2021 07:51 |
| URI: | http://eprints.um.edu.my/id/eprint/5885 |
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