THEORETICAL RESEARCH OF ADSORPTION OF ORGANIC COMPOUNDS OF THE EXTRACT OF PROCESSING GRAPES WASTE

Author:

Vorobiova Viktoriia, National Technical University of Ukraine “Kiev Polytechnical Institute”, Kiev, Ukraine

Chyhyrynets Olena, National Technical University of Ukraine “Kiev Polytechnical Institute”, Kiev, Ukraine

Ckiba Margarita, Ukrainian State University of Chemical Technology, Dnipropetrovsk, Ukraine

Language: ukrainian

Annotation:

By gas chromatography-mass spectrometry was investigated component composition of the volatile fractions isopropanol extract grapes (Vítis). It has been established that their major components are aldehydes and terpene compounds. On the basis of quantum chemical calculations carried predictive estimate the adsorption capacity of the major components of the extract: benzoic, cinnamic aldehyde and lavender and terpene compounds - nerol and linalool. The electronic parameters calculated include: E (HOMO), E (LUMO), energy gap (Δε) etc,. The calculated results show that all the molecules have high propensity as electron donors, have low energy gap and electronegativity (high reactivity), are good nucleophiles characterized by low values of global electrophilicity index.

Key words:

еxtract clusters of the vine, aldehydes, terpene compounds, quantum-chemical calculations

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