Effects of dynamical couplings in hydrogen bond systems in the polarized IR spectra of 3-hydroxybenzaldehyde and 4-hydroxybenzaldehyde crystals |
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Authors: | Henryk T. Flakus Barbara Hachuła |
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Affiliation: | Institute of Chemistry, University of Silesia, 9 Szkolna Street, Pl-40-006 Katowice, Poland |
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Abstract: | This paper presents the investigation results of the polarized IR spectra of 3-hydroxybenzaldehyde and 4-hydroxybenzaldehyde crystals measured at 293 and 77 K. Analysis of the results concerned the linear dichroic, H/D isotopic and temperature effects observed in the spectra of the hydrogen and deuterium bond at the frequency ranges of the νO–H and the νO–D bands, respectively. The main spectral properties of the crystals were interpreted in terms of the “strong-coupling” theory on the basis of the hydrogen bond dimer model. The spectra revealed that the strongest vibrational exciton coupling involved the closely-spaced hydrogen bonds, each belonging to a different chain of associated molecules. The reason for two different crystalline systems, are characterized by almost identical νO–H and νO–D band shapes, is explained. It was proved that a random distribution of the protons and deuterons took place in the lattices of the isotopically diluted crystals. |
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Keywords: | Hydrogen bond Molecular crystals Polarized IR spectra H/D isotopic effects Linear dichroic effects Temperature effects Isotopic dilution Dynamical co-operative interactions |
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