Registration Number
0219U003237,
0118U001103
, R & D reports
Title
Hydrogen-bounded molecular clusters within nanostructured materials.
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Head
Doroshenko I.Yu., Доктор фізико-математичних наук
Registration Date
29-01-2019
Organization
Taras Shevchenko Kiev University
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The conformational analysis of monohydroxyl alcohols (ethanol, n-butanol, n-hexanol) by quantum-chemical modeling was carried out. The optimal geometries and energy of possible structures were calculated. The most stable conformers were defined. Quantitative relationships between different conformers of ethanol, n-hexanol and n-butanol in low temperature matrices at different temperatures were established by analyzing the experimentally recorded of IR spectra of monohydroxyl alcohols in matrix isolation and using the results of quantum-chemical calculations. The infrared absorption spectra of water isolated in an argon matrix are recorded at temperatures from 9 K to 50 K. The spectral bands observed in the experiment are assigned to water clusters that consist of different molecules. It is shown that the size of the hydrogen-bound clusters isolated in it increases when heating the matrix. The influence of the argon matrix on the water cluster isolated in it was determined. The effect is to reduce the hydrogen bond between the molecules in the argon environment. It manifests in the vibrational spectra in the form of a high-frequency shift of the IR absorption bands corresponding to the valence vibration of the hydroxyl group. The methods of water activation were offered. That?s give the opportunity to get aqueous solutions of some apiopods by opening the prospect of finding new technologies for the extraction of flavonoids from hydrophobic substances.
Product Description
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Буско Т.О.
Віхрова Є.А.
Васильєва А.О.
Васківський Є.В.
Терещенко О.М.
Чернолевська Є.А.
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2020-04-02
