Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics
2012 (English)In: The Journal of Physical Chemistry B, ISSN 1520-6106, EISSN 1520-5207, Vol. 116, no 15, 4626-4633 p.Article in journal (Refereed) Published
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···H–N distance distributions at different temperatures. The result of this calculation yields excellent agreement with the H-bond melting temperature observed by experiment.
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2012. Vol. 116, no 15, 4626-4633 p.
National CategoryPhysical Sciences
IdentifiersURN: urn:nbn:se:liu:diva-76870DOI: 10.1021/jp212115hISI: 000302924800025OAI: oai:DiVA.org:liu-76870DiVA: diva2:517199
funding agencies|European Union through the Marie Curie Research Training Network PRAIRIES| MRTN-CT-2006-035810 |Hungarian Scientific Research Fund| OTKA K75877 |European Union||European Social Fund| TAMOP 4.2.1./B-09/KMR-2010-0003 |2012-04-222012-04-222012-05-11