Vibrational spectra of 5,6-dihydrouracil. An experimental matrix isolation, solid state and theoretical study
文献信息
Leszek Lapinski, Maciej J. Nowak, Dariusz C. Bieńko, Danuta Michalska
5,6-Dihydrouracil (DHU) is a rare pyrimidine base naturally occurring in transfer-RNAs. When formed (from cytosine) in DNA, it is mutagenic. This work presents the first theoretical and experimental investigations of the vibrational spectra of DHU. The molecular structure, vibrational frequencies, infrared intensities and Raman scattering activities have been calculated using ab initio MP2 and density functional (B3LYP and mPW1PW) methods. The optimized geometry of this molecule shows considerable puckering of the C5–C6–N1 part of the ring. The MP2-calculated barrier for the ring inversion is 1928 cm−1. The infrared spectra of DHU have been measured in argon and nitrogen matrixes. The Raman and IR spectra of the solid compound have also been studied. The unequivocal assignment of the experimental spectra has been made on the basis of the calculated potential energy distribution. The vibrational spectra of 5,6-dihydrouracil are discussed in comparison with related compounds, uracil and glutarimide.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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