Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics
Artikel i vetenskaplig tidskrift, 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
Författare
Z. Szekrenyes
Magyar Tudomanyos Akademia
K. Kamaras
Magyar Tudomanyos Akademia
G. Tarczay
Eötvös Loránd University (ELTE)
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
Linköpings universitet
University of Liverpool
F. Hanke
University of Liverpool
Mats Persson
Chalmers, Teknisk fysik, Material- och ytteori
Journal of Physical Chemistry B
1520-6106 (ISSN) 1520-5207 (eISSN)
Vol. 116 15 4626-4633Ämneskategorier
Fysik
Kemi
DOI
10.1021/jp212115h