Journal of Chemical Physics 2009-03-28

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

Lars Biemann, Thomas Häber, Karl Kleinermanns

文献索引：J. Chem. Phys. 130(12) , 125102, (2009)

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摘要

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.