Fourier transform infrared spectroscopy of 1-cyclohexyluracil aggregatesin CDCI_3 solutions

摘要

We reinvestigated the self-aggregation of 1-cyclohexyluracil (1CHU) in CDC1_3solutions.Wavelength dependent absolute extinction coefficients of the monomer and of dimers are presentedon the basis of a simple deconvolution method. Two isomeric dimer structures coexist in a solutionwith similar abundance. Our results are supported by RI-B3LYP/TZVP calculations within theconductorlike screening model framework to account for solvent effects in the ab initiocalculations.