Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics
Journal article, 2012
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.
peptides
matrix-isolation
solid-liquid interface
tautomerism
building-blocks
modules
surfaces
cytosine
time-correlation functions
energies
Author
Z. Szekrenyes
Hungarian Academy of Sciences
K. Kamaras
Hungarian Academy of Sciences
G. Tarczay
Eötvös Loránd University (ELTE)
A. Llanes-Pallas
University of Trieste
T. Marangoni
University of Trieste
M. Prato
University of Trieste
D. Bonifazi
University of Trieste
University of Namur
J. Bjork
Linköping University
University of Liverpool
F. Hanke
University of Liverpool
Mats Persson
Chalmers, Applied Physics, Materials and Surface Theory
Journal of Physical Chemistry B
1520-6106 (ISSN) 1520-5207 (eISSN)
Vol. 116 15 4626-4633Subject Categories
Physical Sciences
Chemical Sciences
DOI
10.1021/jp212115h