Résumé
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 - OH-N distance distributions at different temperatures. The result of this calculation yields excellent agreement with the H-bond melting temperature observed by experiment.
langue originale | Anglais |
---|---|
Pages (de - à) | 4626-4633 |
Nombre de pages | 8 |
journal | Journal of physical chemistry. B |
Volume | 116 |
Numéro de publication | 15 |
Les DOIs | |
Etat de la publication | Publié - 19 avr. 2012 |