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Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics
Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest.
Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest.
Laboratory of Molecular Spectroscopy, Institute of Chemistry, Eötvös Loránd University, H-1518 Budapest, Hungary.
Dipartimento di Scienze Farmaceutiche and INSTM UdR di Trieste, Università degli Studi di Trieste, Piazzale Europa 1, 34127 Trieste, Italy.
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2012 (engelsk)Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 116, nr 15, s. 4626-4633Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
American Chemical Society (ACS), 2012. Vol. 116, nr 15, s. 4626-4633
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Identifikatorer
URN: urn:nbn:se:liu:diva-76870DOI: 10.1021/jp212115hISI: 000302924800025OAI: oai:DiVA.org:liu-76870DiVA, id: diva2:517199
Merknad

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 |

Tilgjengelig fra: 2012-04-22 Laget: 2012-04-22 Sist oppdatert: 2017-12-07

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