РАМАНОВСКИЕ СПЕКТРЫ И РАСЧЕТЫ МОЛЕКУЛЯРНЫХ АГРЕГАТОВ В СИСТЕМАХ С ИНТЕНСИВНЫМ МЕЖМОЛЕКУЛЯРНЫМ ВЗАИМОДЕЙСТВИЕМ

Аннотация

Objects of inquiry: as the objects of study we selected pyridine, y-picoline and quinoline, and as a solvent we used neutral solvents and substances with protondonor properties. Subject of inquiry: to clarify the features of the aggregation of molecules of pyridine, y-picoline and quinoline as compared with other types of aggregation. Aim of inquiry: with the use of Raman spectroscopy and quantum-chemical calculations on the example of compounds with nitrogen-containing molecules and their solutions to obtain new data on the spectral manifestation of the intermolecular hydrogen bond. Method of inquiry: Raman spectroscopy, quantum-chemical calculations by Density functional theory. The results achieved and their novelty: new results on the aggregation of molecules of pyridine, y-picoline and quinoline were obtained. The possibility of formation of closed aggregates in these materials, as well as the possibility of formation of closed dimers in the pure liquids of pyridine and y-picoline were found out. We obtain a new grounded proof of the reason of non-coincidence of the maxima frequencies of bands in the scattered light of different polarization in the Raman spectra - the superposition of bands of different depolarization. Practical value: studies, carried out in the thesis will contribute to the development of molecular theory of liquid state of matter. Taking into account the role of molecular aggregation and intermolecular hydrogen bond in the activity of living organisms, such research will lead to a fuller understanding of the role of aggregation of molecules in the processes of activities of living organisms. Degree of embed and economical effectivity: scientific articles, reports and abstracts in conferences and symposiums, as well as annual and final reports on research grants, in the educational process in teaching specialist courses. Sphere of usage: Spectroscopy of condensed matter, molecular physics and optics.