SwePub
Sök i LIBRIS databas

  Extended search

onr:"swepub:oai:research.chalmers.se:f9619130-e137-4224-ab4b-2f8e6c5ebd37"
 

Search: onr:"swepub:oai:research.chalmers.se:f9619130-e137-4224-ab4b-2f8e6c5ebd37" > Melting of Hydrogen...

  • 1 of 1
  • Previous record
  • Next record
  •    To hitlist
  • Szekrenyes, Z.Magyar Tudomanyos Akademia,Hungarian Academy of Sciences,Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest (author)

Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics

  • Article/chapterEnglish2012

Publisher, publication year, extent ...

  • 2012-04-05
  • American Chemical Society (ACS),2012

Numbers

  • LIBRIS-ID:oai:research.chalmers.se:f9619130-e137-4224-ab4b-2f8e6c5ebd37
  • https://research.chalmers.se/publication/157998URI
  • https://doi.org/10.1021/jp212115hDOI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-76870URI

Supplementary language notes

  • Language:English
  • Summary in:English

Part of subdatabase

Classification

  • Subject category:art swepub-publicationtype
  • Subject category:ref swepub-contenttype

Notes

  • 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 |
  • 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.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Kamaras, K.Magyar Tudomanyos Akademia,Hungarian Academy of Sciences,Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest (author)
  • Tarczay, G.Eötvös Loránd University (ELTE),Laboratory of Molecular Spectroscopy, Institute of Chemistry, Eötvös Loránd University, H-1518 Budapest, Hungary (author)
  • Llanes-Pallas, A.Universita degli Studi di Trieste,University of Trieste,Dipartimento di Scienze Farmaceutiche and INSTM UdR di Trieste, Università degli Studi di Trieste, Piazzale Europa 1, 34127 Trieste, Italy (author)
  • Marangoni, T.Universita degli Studi di Trieste,University of Trieste,Dipartimento di Scienze Farmaceutiche and INSTM UdR di Trieste, Università degli Studi di Trieste, Piazzale Europa 1, 34127 Trieste, Italy (author)
  • Prato, M.Universita degli Studi di Trieste,University of Trieste,Dipartimento di Scienze Farmaceutiche and INSTM UdR di Trieste, Università degli Studi di Trieste, Piazzale Europa 1, 34127 Trieste, Italy (author)
  • Bonifazi, D.Universita degli Studi di Trieste,University of Trieste,University of Namur,Department of Chemistry, University of Namur (FUNDP), Rue de Bruxelles 61, 5000 Namur, Belgium (author)
  • Björk, JonasLinköpings universitet,Beräkningsfysik,Tekniska högskolan(Swepub:liu)jonbj66 (author)
  • Hanke, F.University of Liverpool,Surface Science Research Centre, University of Liverpool, UK (author)
  • Persson, Mats,1954Chalmers tekniska högskola,Chalmers University of Technology,Surface Science Research Centre, University of Liverpool, UK(Swepub:cth)tfymp (author)
  • Magyar Tudomanyos AkademiaInstitute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Hungary, Budapest (creator_code:org_t)

Related titles

  • In:Journal of Physical Chemistry B: American Chemical Society (ACS)116:15, s. 4626-46331520-52071520-6106

Internet link

Find in a library

To the university's database

  • 1 of 1
  • Previous record
  • Next record
  •    To hitlist

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Close

Copy and save the link in order to return to this view