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.

solid-liquid interface

peptides

tautomerism

time-correlation functions

cytosine

matrix-isolation

modules

surfaces

energies

building-blocks

Författare

Z. Szekrenyes

Magyar Tudomanyos Akademia

K. Kamaras

Magyar Tudomanyos Akademia

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

University of Namur

Universita degli Studi di Trieste

J. Bjork

University of Liverpool

Linköpings universitet

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 4626-4633

Ämneskategorier

Fysik

Kemi

DOI

10.1021/jp212115h