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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.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000E-BE6F-1 Version Permalink: https://hdl.handle.net/21.11116/0000-000E-BE70-E
Genre: Journal Article

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 Creators:
Seidel, R. W., Author
Goddard, R., Author
Hoch, C.1, Author
Breidung, J., Author
Oppel, I. M., Author
Affiliations:
1Max Planck Society, ou_persistent13              

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Free keywords: Porphyrin; Crystal structure; DFT calculation; NMR spectroscopy
 Abstract: A combined X-ray and density functional theory (OFT) 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 alpha alpha beta beta conformation with molecular and crystallographic C(i) 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 (1)H NMR spectroscopy in CDCl(3). (c) 2010 Elsevier B.V. All rights reserved.

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Language(s): eng - English
 Dates: 2011
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 581330
ISI: 000286953100022
 Degree: -

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Title: Journal of Molecular Structure
  Alternative Title : J. Mol. Struct.
Source Genre: Journal
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Affiliations:
Publ. Info: AMSTERDAM : ELSEVIER SCIENCE BV
Pages: - Volume / Issue: 985 (2-3) Sequence Number: - Start / End Page: 307 - 315 Identifier: ISSN: 0022-2860