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

Zsolt Szekrényes, K. Kamarás, G. Tarczay, Anna Llanes-Pallás, Tomas Marangoni, Maurizio Prato, Davide Bonifazi, Jonas Björk, Felix Hanke, Mats Persson

Research output: Contribution to journalArticle

7 Citations (Scopus)

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 - Apr 19 2012

Fingerprint

uracil
Uracil
Molecular dynamics
Infrared spectroscopy
Hydrogen bonds
Melting
infrared spectroscopy
melting
hydrogen bonds
molecular dynamics
Derivatives
monomers
dimers
Dimers
Monomers
self assembly
isolation
infrared spectra
Self assembly
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Melting of hydrogen bonds in uracil derivatives probed by infrared spectroscopy and ab initio molecular dynamics. / Szekrényes, Zsolt; Kamarás, K.; Tarczay, G.; Llanes-Pallás, Anna; Marangoni, Tomas; Prato, Maurizio; Bonifazi, Davide; Björk, Jonas; Hanke, Felix; Persson, Mats.

In: Journal of Physical Chemistry B, Vol. 116, No. 15, 19.04.2012, p. 4626-4633.

Research output: Contribution to journalArticle

Szekrényes, Z, Kamarás, K, Tarczay, G, Llanes-Pallás, A, Marangoni, T, Prato, M, Bonifazi, D, Björk, J, Hanke, F & Persson, M 2012, 'Melting of hydrogen bonds in uracil derivatives probed by infrared spectroscopy and ab initio molecular dynamics', Journal of Physical Chemistry B, vol. 116, no. 15, pp. 4626-4633. https://doi.org/10.1021/jp212115h
Szekrényes, Zsolt ; Kamarás, K. ; Tarczay, G. ; Llanes-Pallás, Anna ; Marangoni, Tomas ; Prato, Maurizio ; Bonifazi, Davide ; Björk, Jonas ; Hanke, Felix ; Persson, Mats. / Melting of hydrogen bonds in uracil derivatives probed by infrared spectroscopy and ab initio molecular dynamics. In: Journal of Physical Chemistry B. 2012 ; Vol. 116, No. 15. pp. 4626-4633.
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