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Search: WFRF:(Bonifazi D.) > (2010-2014)

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  • Szekrenyes, Z., et al. (author)
  • Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics
  • 2012
  • In: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-5207 .- 1520-6106. ; 116:15, s. 4626-4633
  • Journal article (peer-reviewed)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=O center dot center dot center dot H-N distance distributions at different temperatures. The result this calculation yields excellent agreement with the H-bond melting temperature observed by experiment.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Prato, M. (1)
Björk, Jonas (1)
Persson, Mats, 1954 (1)
Hanke, F (1)
Llanes-Pallas, A. (1)
Bonifazi, D. (1)
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Marangoni, T. (1)
Szekrenyes, Z. (1)
Kamaras, K. (1)
Tarczay, G. (1)
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University
Linköping University (1)
Chalmers University of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2012 (1)

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