Crystallographic and Geometry-Optimization Study On 2,4,6-Trinitrophenol:3-Methyl-4-Nitropyridine N-Oxide (1/1)
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Published:
Sep 29, 2005
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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.
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Mohd. Zain, S., Rodzi Mohammad, M., & Seik Weng, N. (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), 71–77. Retrieved from https://mjs.um.edu.my/index.php/MJS/article/view/8332
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