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Artículo

Br⋯Br and van der Waals interactions along a homologous series: Crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes

Suarez, SebastianIcon ; Müller, Federico Guillermo; Gutierrez Suburu, Matias Ezequiel; Fonrouge, Ana; Baggio, Ricardo Fortunato; Cukiernik, Fabio DanielIcon
Fecha de publicación: 10/2016
Editorial: International Union of Crystallography
Revista: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN: 2052-5206
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
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Resumen

The crystalline structures of four homologues of the 1,2-dibromo-4,5-dialkoxybenzene series [Br2C6H2(OCn H2n+1)2 for n = 2, 12, 14 and 18] have been solved by means of single-crystal crystallography. Comparison along the series, including the previously reported n = 10 and n = 16 derivatives, shows a clear metric trend (b and c essentially fixed along the series and a growing linearly with n), in spite of some subtle differences in space groups and/or packing modes. A uniform packing pattern for the aliphatic chains has been found for the n = 12 to 18 homologues, which slightly differs from that of the n = 10 derivative. The crystalline structures of all the higher homologues (n = 10-18) seem to arise from van der Waals interchain interactions and, to a lesser extent, type II Br⋯Br interactions. The dominant role of interchain interactions provides direct structural support for the usual interpretation of melting point trends like that found along this series. Atoms in Molecules (AIM) analysis allows a comparison of the relative magnitude of the interchain and Br⋯Br interactions, an analysis validated by the measured melting enthalpies.
Palabras clave: 1,2-Dibromo-4,5-Dialkoxybenzenes , Chemical Crystallography , Crystal Engineering , Halogen Bonds
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/59060
DOI: https://dx.doi.org/10.1107/S2052520616009835
URL: http://scripts.iucr.org/cgi-bin/paper?S2052520616009835
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Articulos(INQUIMAE)
Articulos de INST.D/QUIM FIS D/L MATERIALES MEDIOAMB Y ENERGIA
Citación
Suarez, Sebastian; Müller, Federico Guillermo; Gutierrez Suburu, Matias Ezequiel; Fonrouge, Ana; Baggio, Ricardo Fortunato; et al.; Br⋯Br and van der Waals interactions along a homologous series: Crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes; International Union of Crystallography; Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials; 72; 10-2016; 693-701
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