title: Melting of hydrogen bonds in uracil derivatives probed by infrared spectroscopy and ab initio molecular dynamics.
abstract: 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.
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Budapest, Hungary. szekrenyes.zsolt@wigner.mta.hu
authors.forename: Zsolt
authors.initials: Z
authors.lastname: Szekrényes
authors.forename: Katalin
authors.initials: K
authors.lastname: Kamarás
authors.forename: György
authors.initials: G
authors.lastname: Tarczay
authors.forename: Anna
authors.initials: A
authors.lastname: Llanes-Pallás
authors.forename: Tomas
authors.initials: T
authors.lastname: Marangoni
authors.forename: Maurizio
authors.initials: M
authors.lastname: Prato
authors.forename: Davide
authors.initials: D
authors.lastname: Bonifazi
authors.forename: Jonas
authors.initials: J
authors.lastname: Björk
authors.forename: Felix
authors.initials: F
authors.lastname: Hanke
authors.forename: Mats
authors.initials: M
authors.lastname: Persson
mesh_terms: D019281:Dimerization; D005615:Freezing; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D013055:Spectrophotometry, Infrared; D013696:Temperature; D014498:Uracil / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D014498:Uracil