Search academic texts

Information × Registration Number 0222U001940, 0119U002532 , R & D reports Title Fundamentals of governing physic-chemical and operational properties of micro- and nanostructures: theoretical prognostication and experimental study. popup.stage_title Head Mchedlov-Petrosian Mykola O, Registration Date 04-02-2022 Organization V.N. Karazin Kharkiv National University popup.description2  Aim of the work – To optimize the method of synthesis of nitrofluorescein esters, to study their absorption spectra and acid-base properties in organic and micellar solutions. Describe the main colloidal properties of suspensions and sols of nanocarbon structures, namely, fullerenes and single-walled carbon nanotubes. Develop electrochemical sensors for voltammetric determination of estrogenic steroid hormones. Investigate the regularities and distinctive features of the functioning of dynamic deposited nanocatalysts with self-organized configuration of catalytic centers in the case of their random location. Build QSAR models to describe pKa of a wide class of organic compounds. Develop a set of computer programs for constructing classification functions of activity based on L1- 5 regularization. Optimization of conditions for the creation and operation of solar cells sensitized to organic dyes, forecasting the physical and chemical properties of hybrid organo-inorganic nanomaterials. Methods – spectrophotometry, NMR spectroscopy, dynamic light scattering, L 1 -regularization, coupled clusters theory; kinetic Monte Carlo method; classical molecular-dynamic (MD) simulation; non-empirical (ab initio) MD modeling and quantum-chemical calculations; methods of spectrophotometry in the UV region and IR region of the spectrum, liquid chromatography. Photoinduced electron transfer from dye to semiconductor in solutions, influence of medium on conformational dynamics in dye-TiO2 system, electronic absorption spectra of organic dyes, chemometric “structure-activity” models, classical molecular- dynamic (MD) modeling, quantum chemical calculations, methods QSAR. Obtained results and novelty – An effective method for the synthesis of a number of fluorescein compounds has been developed and the products of adverse reactions have been identified. The nature of the protolytic equilibrium of nitrofluoresceins in the new binary solvent "acetonitrile + 4 wt% DMSO" develop Product Description popup.authors Ivanov Volodymyr Venedyktovych Hoha Sergii Tarasovych Kalugin Oleg Mykolayovych Kyrychenko Oleksandr V. Kovalenko Sergiy M Kolesnik Yaroslav V. KOROBOV OLEKSANDR ISAAKOVYCH Mchedlov-Petrossyan Mykola O. Khristenko Inna Vasilivna popup.nrat_date 2022-03-09 Close