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Published on: March 20, 2017
Fourier transform infrared spectroscopy of 1-cyclohexyluracil aggregates in CDCl(3) solutions
Lars Biemann1, Thomas Häber, Karl Kleinermanns
1Institut für Physikalische Chemie, Heinrich-Heine Universität Düsseldorf, Universitätsstr. 1, 40225 Düsseldorf, Germany.
Abstract:
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.
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