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
Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies
TL;DR: In this article, the experimental infrared absorption spectra of 2-thiouracil, 4ththiourcil and 2,4dithiourcils isolated in low-temperature argon matrices are compared with the spectra computed by the density functional theory with the combined Becke3-LYP exchange-correlation energy functional (DFT(B3-LYP)) and conventional ab initio methods (Hartree-Fock (HF), MP2) using the standard 6-31G(d,p) basis set.
Journal ArticleDOI
Infrared experimental and ab initio quantum mechanical studies of 2-mercaptopyrimidine tautomers
TL;DR: In this article, the results of calculations are compared with available experimental data, particularly with the reported vibrational spectra of the molecule isolated in inert gas matrices (Ar, N 2 ) and in crystalline state.
Journal ArticleDOI
The tautomeric equilibria of thioanalogues of nucleic acids: spectroscopic studies of 2-thiouracils in the vapour phase and in low temperature matrices
TL;DR: In this article, the IR absorption spectra in the NH, OH and SH stretching regions of 2-thiouracil and its N 1 -, N 3 -, O - and S -alkyl derivatives, isolated in the vapour phase and also isolated in inert low temperature matrices, are presented and discussed.
Journal ArticleDOI
Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag+ Complexes on Silver Surfaces: A DFT Study
TL;DR: Xiamen University and HPC of Xiamen as discussed by the authors proposed a method to improve the performance of the HPC-based HPC at Xiaman University, China.
Journal ArticleDOI
Molecular Vibrations of Solvated Uracil. Ab Initio Reaction Field Calculations and Experiment
TL;DR: In this paper, Hartree−Fock and density functional theory methods at the 6-31+G* level of theory were used to calculate the vibrational frequencies and transition strengths of uracil in low dielectric medium.
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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