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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: Zain, Sharifuddin Md, Ng, S.W., Mohammad, M.R.
Format: Article
Published: Faculty of Science, University of Malaya 2005
Subjects:
QD Chemistry
Online Access:http://eprints.um.edu.my/5885/
http://ejum.fsktm.um.edu.my
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spelling my.um.eprints.58852021-04-27T07:51:14Z http://eprints.um.edu.my/5885/ Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1) Zain, Sharifuddin Md Ng, S.W. Mohammad, M.R. QD Chemistry 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. Faculty of Science, University of Malaya 2005 Article PeerReviewed 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 http://ejum.fsktm.um.edu.my
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QD Chemistry
spellingShingle QD Chemistry
Zain, Sharifuddin Md
Ng, S.W.
Mohammad, M.R.
Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
description 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.
format Article
author Zain, Sharifuddin Md
Ng, S.W.
Mohammad, M.R.
author_facet Zain, Sharifuddin Md
Ng, S.W.
Mohammad, M.R.
author_sort Zain, Sharifuddin Md
title Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
title_short Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
title_full Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
title_fullStr Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
title_full_unstemmed Crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine N-oxide (1/1)
title_sort crystallographic and geometry-optimization study on 2, 4, 6-trinitrophenol: 3-methyl-4-nitropyridine n-oxide (1/1)
publisher Faculty of Science, University of Malaya
publishDate 2005
url http://eprints.um.edu.my/5885/
http://ejum.fsktm.um.edu.my
_version_ 1698697302944776192
score 13.18916

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