Theoretical study of ionization potentials of N-heterocyclic compounds
MPWB1K/6-31+G(d) and MPWB1K/tzvp theoretical models were found to provide reasonable accuracy of the prediction of ionization potentials for mono- and polycyclic azacompounds. The root mean square errors of the methods are 0.19 and 0.20, respectively.
Подобные документы
Benzisothiazolium Salts. Heterocyclic Annulated Isothiazolium Salts. Structure. X-ray Diffraction. Molecular Spectra. Analytical methods. Reactivity, general survey. Oxidation to Sultims and Sultams. Ring Transformation in Other Heterocyclic Compounds.
статья, добавлен 05.03.2013Applications heterocyclic compounds; approaches to synthesis. Familiarization with effective conversion of organic compounds into valuable fluorinated products. The use of fluorinated triazoles for the protection of metals and alloys from corrosion.
научная работа, добавлен 05.03.2013The method of synthesis of fluorinated heterocycles. The use of mono- and 1,3-dicarbonyl substrates and their nitrogen-containing analogues. Biological activity, physical and chemical properties of heterocyclic compounds with perfluoroalkyl groups.
научная работа, добавлен 05.03.2013Critical reviews on "Heterocyclic Compounds" within topic-related volumes dealing with all aspects such as synthesis, reaction mechanisms, structure complexity, reactivity, stability, biology, pharmacological aspects, applications in material sciences.
учебное пособие, добавлен 05.03.2013Advances in heterocyclic chemistry. Molecular cascade and the formation of heterocyclic compounds and their impact on cost and waste reduction in the use of natural resources for production, the impact on the environment, energy and resource conservation.
научная работа, добавлен 05.03.2013The development of rape-cake extract as eco-friendly volatile corrosion inhibitors. Analysis of volatiles by GC-MS. Theoretical study of molecular spatial structure, causes of the shortage of the energy and density of the extract, its key compounds.
статья, добавлен 23.02.2016The structural, theoretical and synthetic properties of enamines which act as important intermediates in many syntheses of organic compounds containing oxygen. Cycloaddition reactions, electrochemistry, hydrolysis and biochemistry of metalated enamines.
книга, добавлен 05.03.2013Drugs based on the 1,2,4-triazole have a wide spectrum of biological activities. They are effective cardioprotectors, hepatoprotectors, anti-oxidants. Compounds with strong diuretic activity have been found among the newly synthesized compounds.
статья, добавлен 13.01.2017Theoretical modeling in the sphere of computational modeling of protein folding. The analysis of spectroscopic methods to obtain information, taking into account the kinetics at conceptual and practical level. Basic physical stabilisation force.
учебное пособие, добавлен 05.07.2013Thiophene ring closure in pyridine derivatives. Syntheses of tri- and polycyclic systems based on thienopyridines. Pyridine ring closure in thiophene derivatives. Methods for the preparation of thieno[3,2-b]pyridine derivatives and their properties.
статья, добавлен 05.03.2013Physical and chemical properties of the drugs. Reactions to chloride ions Cl- in a solution of AgNO3 in HNO3. Photocolorimetry with painted ferum hydroxamate. Reaction on heterocyclic atom of nitrogen. Using of methods of quantitative determination.
презентация, добавлен 24.11.2016The importance of water quality. Applications of machine learning in water quality prediction. Challenges and limitations. Given these multifaceted impacts, the necessity for accurate and timely prediction of water quality cannot be overstated.
статья, добавлен 19.03.2024- 13. Copper(II) and nickel(II) with N-bis(salicylidene)thiosemicarbazide heterometal complex compounds
Heterometal coordination compounds of copper(II), nickel(II), alkaline-earth metals with N-bis(salicylidene)thiosemicarbazide have been synthesized. Using elemental analysis has been shown that the synthesized compounds have semi-conducting properties.
статья, добавлен 30.08.2016 History of the nucleophilic substitution of hydrogen in aromatic compounds, obtaining picric acid. Survey of SNH Substitution. Heterocyclizations Based on SNH Reactions. Intramolecular One-Step SNH Cyclizations; cascade Sequences Based on SNH Reactions.
научная работа, добавлен 05.03.2013Analysis, synthesis and properties of six isomeric heterocyclic systems containing two fused rings of pyridine with different relative positions of the atoms of nitrogen - naphthyridines. Physicochemical properties and reactivity of naphthyridines.
дипломная работа, добавлен 05.03.2013Testing scheme of the synthesis of ester atsalamov acids and subsequent cyclization of the intermediate 3-hydrazinopyridazine-2-ones with carbonyl-containing compounds to provide chemical diversity of the final products containing a practical substitute.
статья, добавлен 20.03.2016Synthesis and reactions of heterocyclic compounds in chemistry. Three- and four-membered heterocycles: heterocycles with one heteroatom (oxiranes, thiiranes, aziridines). Five-membered heterocycles: heterocycles with one, two, three and four heteroatom.
статья, добавлен 05.03.2013The syntheses of a new ligand: di (Furanyl Methylene hydrazono Ethyl) Benzene. It's structure, spectroscopy methods (IR, 13C NMR). Synthesizing of the complex by reactance the ligand with HgCh. Calcination process from mono nuclear complex, electrolyte.
статья, добавлен 15.01.2021Anodic deposition of own and extrinsic hydroxides on aluminium from electrolyte was studied by voltastatic method at low and high voltages. The mechanism of precipitation using the conception of fast neutralization coagulation, the models of nucleation.
статья, добавлен 27.07.2016- 20. Calcium
There are notable characteristics, occurrence, applications (compounds, H and K lines), history, compounds, isotopes, nutrition (dietary calcium supplements, prevention of fractures due to osteoporosis, possible cancer prevention, overdose) about calcium.
реферат, добавлен 13.11.2009 Reactivity and Annulation of Another Ring to an Isoxazole Ring. Reactivity at the Ring Atoms. Reactivity of the Substituents. Syntheses of Condensed Heterocyclic Systems from Aminoisoxazoles. Ring Openings and Rearrangements. Synthesis of Aminoisoxazoles.
статья, добавлен 05.03.2013Catalytic, electrical, optical and magnetic properties of cobalt sulfide. Chemical structure and application of inorganic compounds and salts the sulfurous acid. Brief description of the structure of pyrite. Methods for the synthesis of the metals.
статья, добавлен 30.07.2016Study of ternary intermetallic compounds RxMyXz (R = rareearth Element, M = d-metal, X = p-metal). Results of identification of the new R-Au-Al compound. The starting materials for the synthesis of R-Au-Ga. Function of the profile form of pseudo-Voigt.
статья, добавлен 23.02.2017The applications of leuco-dyes, of spiro compounds and tetrazolium salts. The transformation of the molecules in thermal and photo-imaging systems. Leuco compounds which are not formed by reduction of the parent dye. The chemistry of the phthalides.
книга, добавлен 05.03.2013Carbon as the element essential to all of life, and hence the basis for a vast field of study. Electronegativity value of fluorine. Plastic polystyrene - important product of the hydrocarbon family. Chemical properties of carboxylic acids and esters.
доклад, добавлен 15.09.2014