Fourier transform infrared spectroscopy of 1-cyclohexyluracil aggregates in CDCl(3) solutions.
We reinvestigated the self-aggregation of 1-cyclohexyluracil (1CHU) in CDCl(3) solutions. Wavelength dependent absolute extinction coefficients of the monomer and of dimers are presented on the basis of a simple deconvolution method. Two isomeric dimer structures coexist in a solution with similar abundance. Our results are supported by RI-B3LYP/TZVP calculations within the conductorlike screening model framework to account for solvent effects in the ab initio calculations.
Biemann
Lars
L
Institut für Physikalische Chemie, Heinrich-Heine Universität Düsseldorf, Universitätsstr. 1, 40225 Düsseldorf, Germany.
Häber
Thomas
T
Kleinermanns
Karl
K