Melting of hydrogen bonds in uracil derivatives probed by infrared spectroscopy and ab initio molecular dynamics

Z. Szekrényes, K. Kamarás, G. Tarczay, A. Llanes-Pallás, T. Marangoni, M. Prato, D. Bonifazi, J. Björk, F. Hanke, M. Persson

Research output: Contribution to journalArticlepeer-review

Abstract

The thermal response of hydrogen bonds is a crucial aspect in the self-assembly of molecular nanostructures. To gain a detailed understanding of their response, we investigated infrared spectra of monomers and hydrogen-bonded dimers of two uracil-derivative molecules, supported by density functional theory calculations. Matrix isolation spectra of monomers, temperature dependence in the solid state, and ab initio molecular dynamics calculations give a comprehensive picture about the dimer structure and dynamics of such systems as well as a proper assignment of hydrogen-bond affected bands. The evolution of the hydrogen bond melting is followed by calculating the C - OH-N distance distributions at different temperatures. The result of this calculation yields excellent agreement with the H-bond melting temperature observed by experiment.
Original languageEnglish
Pages (from-to)4626-4633
Number of pages8
JournalJournal of physical chemistry. B
Volume116
Issue number15
DOIs
Publication statusPublished - 19 Apr 2012

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