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  On the structure of unsolvated free-base 5,10,15,20-tetra(3-pyridyl)porphyrin

Seidel, R. W., Goddard, R., Hoch, C., Breidung, J., & Oppel, I. M. (2011). On the structure of unsolvated free-base 5,10,15,20-tetra(3-pyridyl)porphyrin. Journal of Molecular Structure, 985(2-3), 307-315. doi:10.1016/j.molstruc.2010.11.011.

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Crystallographic data

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 Creators:
Seidel, Rüdiger W.1, Author
Goddard, Richard2, Author              
Hoch, Constantin3, Author
Breidung, Jürgen4, Author              
Oppel, Iris M.5, Author
Affiliations:
1Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Universitätsstraße 150, 44780 Bochum, Germany, ou_persistent22              
2Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445625              
3Max-Planck-Institut für Festkörperforschung, Heisenberg Straße 1, 70569 Stuttgart, Germany, ou_persistent22              
4Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
5Institut für Anorganische Chemie, Rheinisch-Westfälische Technische Hochschule Aachen, Landoltweg 1, 52074 Aachen,, ou_persistent22              

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Free keywords: Porphyrin; Crystal structure; DFT calculation; NMR spectroscopy
 Abstract: A combined X-ray and density functional theory (DFT) study on the structure of 5,10,15,20-tetra(3-pyridyl)porphyrin (1) has been undertaken. Single-crystal X-ray diffraction revealed molecules of 1 in the ααββ conformation with molecular and crystallographic Ci point group symmetry. The porphyrin macrocycle shows no marked deviation from planarity. Positional disorder of the pyrrole NH atoms is discussed. The crystal packing of 1 is achieved through common off-set stacking of the porphyrin entities. Bulk material of 1 was further investigated by scanning electron microscopy (SEM) and powder X-ray diffraction (PXRD). The crystal and molecular structure of 1 is compared to the known structures of the unsolvated free-base 2- and 4-pyridyl isomers. The molecular structure of 1 in solution has been investigated by variable temperature 1H NMR spectroscopy in CDCl3.

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Language(s): eng - English
 Dates: 2010-11-022010-10-012010-11-022010-12-082011-01-31
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.molstruc.2010.11.011
 Degree: -

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Title: Journal of Molecular Structure
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: 9 Volume / Issue: 985 (2-3) Sequence Number: - Start / End Page: 307 - 315 Identifier: ISSN: 0022-2860
CoNE: https://pure.mpg.de/cone/journals/resource/954925415947