期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 116, 期 15, 页码 4626-4633出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp212115h
关键词
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资金
- 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.
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