Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)

Zain, S.M. 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

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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
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 > Dept of Chemistry
Depositing User: Miss Malisa Diana
Date Deposited: 22 Apr 2013 01:48
Last Modified: 22 Apr 2013 01:48
URI: http://eprints.um.edu.my/id/eprint/5885

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