Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
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 acros...
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| Main Authors: | , , |
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| 格式: | Article |
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Faculty of Science, University of Malaya
2005
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| 主題: | |
| 在線閱讀: | http://eprints.um.edu.my/5885/ http://ejum.fsktm.um.edu.my |
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| 總結: | 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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