Journal ArticleDOI
Matrix isolation studies of nucleic acid constituents. i. infrared spectra of uracil monomers
M. Szczesniak,Maciej J. Nowak,Hanna Rostkowska,Krystyna Szczepaniak,Willis B. Person,David Shugar +5 more
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TLDR
In this article, the authors proposed a method to solve the problem of energy minimization in the field of particle physics, using an energy minimisation algorithm based on the concept of energy maximization.Abstract:
Author Institution: Institute of Physics, Polish Academy of Sciences; Department of Chemistry, University of Floridaread more
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Journal ArticleDOI
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
TL;DR: A hybrid CC/DFT approach has been employed, which will be proved to provide state-of-the-art results and is able to provide the proper accuracy to support experimental investigations of large molecules of biological interest.
Journal ArticleDOI
Solvent-Dependent Photophysics of 1-Cyclohexyluracil: Ultrafast Branching in the Initial Bright State Leads Nonradiatively to the Electronic Ground State and a Long-Lived 1nπ* State
TL;DR: The results suggest that the two nonradiative decay pathways identified for photoexcited uracil in recent quantum chemical calculations are simultaneously operative in a wide variety of solvent environments.
Journal ArticleDOI
The infrared spectra of matrix isolated uracil and thymine: An assignment based on new theoretical calculations
TL;DR: In this article, a split valence basis set, augmented with polarization functions on all atoms, was found to be quite sufficient for reliable prediction and assignment of the IR absorption bands in the spectra of medium-sized molecules.
Journal ArticleDOI
Nucleic acid bases studied by matrix isolation vibrational spectroscopy: Uracil and deuterated uracils
TL;DR: In this paper, a vibrational assignment of the isolated uracil molecule is presented, based on i.r. and Raman spectra of uracilic trapped in argon and nitrogen matrices.
Journal ArticleDOI
Theoretical Study of Uracil Tautomers. 2. Interaction with Water
TL;DR: The interaction of 2-hydroxy, 4-hydroxyl, and 2-4-dihydroxy tautomers of uracil with a water molecule was studied at the B3LYP/6-31+G(d,p) computational level as discussed by the authors.
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Vibrational spectra of nucleic acid constituents—II: Planar vibrations of cytosine
H. Susi,J.S. Ard,J.M. Purcell +2 more