Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
Document Type
Article
Publication Date
1-1-2005
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.
Keywords
2, 4, 6-Trinitrophenol, Picric acid, POM, Crystal structure, Geometry optimization
Divisions
CHEMISTRY
Publication Title
Malaysian Journal of Science
Volume
24
Issue
2
Publisher
Faculty of Science, University of Malaya
Additional Information
Department of Chemistry, Faculty of Science Building, University of Malaya, 50603 Kuala Lumpur, MALAYSIA