Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling

Szekrényes, Zsolt, Nagy, Péter R., Tarczay, György, Maggini, Laura, Bonifazi, Davide ORCID: https://orcid.org/0000-0001-5717-0121 and Kamarás, Katalin 2018. Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling. Chemical Physics Letters 691 , pp. 163-168. 10.1016/j.cplett.2017.11.006

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Abstract

Three types of supramolecular interactions are identified in the three crystallographic directions in crystals of 1,4-bis[(1-hexylurac-6-yl) ethynyl]benzene, a uracil-based molecule with a linear backbone. These three interactions, characterized by their strongest component, are: intermolecular double H-bonds along the molecular axis, London dispersion interaction of hexyl chains connecting these linear assemblies, and π – π stacking of the aromatic rings perpendicular to the molecular planes. On heating, two transitions happen, disordering of hexyl chains at 473 K, followed by H-bond melting at 534 K. The nature of the bonds and transitions was established by matrix-isolation and temperature-dependent infrared spectroscopy and supported by theoretical computations.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Elsevier
ISSN:	0009-2614
Date of First Compliant Deposit:	22 November 2017
Date of Acceptance:	7 November 2017
Last Modified:	12 Nov 2024 14:00
URI:	https://orca.cardiff.ac.uk/id/eprint/106932

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