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 |
Preview |
PDF
- Accepted Post-Print Version
Download (951kB) | Preview |
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: | 06 Jan 2024 20:35 |
URI: | https://orca.cardiff.ac.uk/id/eprint/106932 |
Actions (repository staff only)
Edit Item |