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Information × Registration Number 0206U002496, 0102U002854 , R & D reports Title Theoretical and experimental research of physicochemical properties both chemical transmutations low and of high molecular weight linkings used in civil engineering popup.stage_title Head Yu.B.Vysotski, V.P,Korolyov, Registration Date 13-02-2006 Organization Donbas national akadeny of civil engineering and architecture popup.description2 The thesis is devoted to development and extension of reliable procedure for calculation of physicochemical characteristics of systems with open electronic shell. Quantum chemical calkulations were carried out in terms of coupled electronic perturbation theory using unrestricted Hartree-Fock method. There have been revealed conformities of changing the enthalpies of formation, bond dissociation energies, ionization potentials, ESR coupling constants, bond lenght, electrical dipol polarizabilities, diamagnetic susceptibilities, induced p-electron ring currents and energies of the lowest electronic transitions on the strucure of the conjugated radicals, radical ions and radical ion carbenes studied. Electrocyclization of the radicals of odd polyenes, radical ions of even polyenes, polyenes in the lowest triplet state and methylencyclopropane derivatives have been described in terms of the Fukuy index approach. Analysis of substituent effects on reaction rate constants with radical character of Transition State has been done. Quantum chemical model of adsorption of organic molecules and radicals on metal surface in solutionns of electrolyte is proposed. The reults of calculations are in agreement with available experiment. Product Description popup.authors popup.nrat_date 2020-04-02 Close