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.
matrix-isolation
cytosine
time-correlation functions
surfaces
tautomerism
energies
solid-liquid interface
building-blocks
modules
peptides
Author
Z. Szekrenyes
Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences
K. Kamaras
Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences
G. Tarczay
Eötvös Loránd University
A. Llanes-Pallas
Universita degli Studi di Trieste
T. Marangoni
Universita degli Studi di Trieste
M. Prato
Universita degli Studi di Trieste
D. Bonifazi
Universita degli Studi di Trieste
University of Namur
J. Bjork
University of Liverpool
Linkopings universitet
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 (SSIF 2011)
Physical Sciences
Chemical Sciences
DOI
10.1021/jp212115h