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. 2009 Mar 28;130(12):125102.
doi: 10.1063/1.3098352.

Fourier transform infrared spectroscopy of 1-cyclohexyluracil aggregates in CDCl(3) solutions

Lars Biemann  1 , Thomas Häber, Karl Kleinermanns
Affiliations

Fourier transform infrared spectroscopy of 1-cyclohexyluracil aggregates in CDCl(3) solutions

Lars Biemann et al. J Chem Phys. .

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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