Electronic emission spectra of N2, (N2)2, (N2)5 O2, (O2)2, (O2)5, H2O, (H2O)5, CO2, (CO2)2, CO2..H2O, NH3 and NH3.H2O situated in the electric field of 0.001, 0.005, 0.01 0.05 and 0.1 a.u. were simulated involving Mon...Electronic emission spectra of N2, (N2)2, (N2)5 O2, (O2)2, (O2)5, H2O, (H2O)5, CO2, (CO2)2, CO2..H2O, NH3 and NH3.H2O situated in the electric field of 0.001, 0.005, 0.01 0.05 and 0.1 a.u. were simulated involving Monte Carlo optimization followed by the ZINDO/S approach. The simulated spectra showed irregular dependence on the energy of the electric field applied. Molecules without influence of the electric field emit in the vacuum ultraviolet region. Applied electric field only in case of (O2)5 generated transitions above 200 nm. The mapping of isosurface of the investigated molecules revealed that the electric field applied redistributed the charge densities in the molecules in the manner approximately parallel to the energy of the field. Applied electrical field resulted in an increase in the water acidity and ammonia basicity.展开更多
External electric field of 0.001, 0.01 and 0.05 a.u. changes distribution of the electron density in α- and β-D-glucose, α- and β-D-galactose, α- and β-fructopyranoses and α- and β-fructofuranoses, α- and β-...External electric field of 0.001, 0.01 and 0.05 a.u. changes distribution of the electron density in α- and β-D-glucose, α- and β-D-galactose, α- and β-fructopyranoses and α- and β-fructofuranoses, α- and β-D-ribofuranoses and α and β-D-xylo- furanoses. Hyper-Chem 8.0 software was used together with the AM1 method for optimization of the conformation of the molecules of monosaccharides under study. Then polarizability, charge distribution, potential and dipole moment for molecules placed in the external electric field of 0.000, 0.001, 0.01 and 0.05 a.u. were calculated involving DFT 3-21G method. Application of the external field induced polarizability of electrons, atoms and dipoles, the latter resulting in eventual reorientation of the molecules along the applied field of the molecules and the electron density redistribution at particular atoms. Increase in the field strength generated mostly irregular changes of the electron densities at particular atoms of the molecules as well as polarizabilities. Energy of these molecules and their dipole moments also varied with the strength of the field applied. Results of computations imply that saccharides present in the living organisms may participate in the response of the living organisms to the external electric field affecting metabolism of the molecules in the body fluids by fitting molecules to the enzymes. Structural changes of saccharide components of the membranes can influence the membrane permeability.展开更多
Effect of doses of the X-ray radiation from 0 to 400 Gy upon granular cornstarch and dextrins (British gums, BG) thermally generated from it at 230-300℃ was recognized with quantitative EPR and IR ab-sorption spectro...Effect of doses of the X-ray radiation from 0 to 400 Gy upon granular cornstarch and dextrins (British gums, BG) thermally generated from it at 230-300℃ was recognized with quantitative EPR and IR ab-sorption spectroscopy, molecular mass distribution in the depolymerization products, Scanning Elec-tron Microscopy, and X-ray diffractometry. Fractal analysis of the profiles of molecular mass distribu-tion showed that the depolymerization involved debranching of amylopectin. Roasting of cornstarch produced BG which differed in concentration and EPR parameters of stable free radicals from BG generated by X-ray radiation. Two types of stable free radicals, with Gaussian and Lorentzian shapes of EPR signals, were recognized. The shapes of the signals and temperature dependence on free radical intensity indicated exchanging interactions of the antiferromagnetic type, causing partial quenching of the spins at-196℃ (77K). Upon X-ray irradiation, new radicals were generated, the number and stability of which strongly depended on the types of radicals present before irradiation. These radicals slowly ceased because of a repolymerization of BG on storage.展开更多
文摘Electronic emission spectra of N2, (N2)2, (N2)5 O2, (O2)2, (O2)5, H2O, (H2O)5, CO2, (CO2)2, CO2..H2O, NH3 and NH3.H2O situated in the electric field of 0.001, 0.005, 0.01 0.05 and 0.1 a.u. were simulated involving Monte Carlo optimization followed by the ZINDO/S approach. The simulated spectra showed irregular dependence on the energy of the electric field applied. Molecules without influence of the electric field emit in the vacuum ultraviolet region. Applied electric field only in case of (O2)5 generated transitions above 200 nm. The mapping of isosurface of the investigated molecules revealed that the electric field applied redistributed the charge densities in the molecules in the manner approximately parallel to the energy of the field. Applied electrical field resulted in an increase in the water acidity and ammonia basicity.
文摘External electric field of 0.001, 0.01 and 0.05 a.u. changes distribution of the electron density in α- and β-D-glucose, α- and β-D-galactose, α- and β-fructopyranoses and α- and β-fructofuranoses, α- and β-D-ribofuranoses and α and β-D-xylo- furanoses. Hyper-Chem 8.0 software was used together with the AM1 method for optimization of the conformation of the molecules of monosaccharides under study. Then polarizability, charge distribution, potential and dipole moment for molecules placed in the external electric field of 0.000, 0.001, 0.01 and 0.05 a.u. were calculated involving DFT 3-21G method. Application of the external field induced polarizability of electrons, atoms and dipoles, the latter resulting in eventual reorientation of the molecules along the applied field of the molecules and the electron density redistribution at particular atoms. Increase in the field strength generated mostly irregular changes of the electron densities at particular atoms of the molecules as well as polarizabilities. Energy of these molecules and their dipole moments also varied with the strength of the field applied. Results of computations imply that saccharides present in the living organisms may participate in the response of the living organisms to the external electric field affecting metabolism of the molecules in the body fluids by fitting molecules to the enzymes. Structural changes of saccharide components of the membranes can influence the membrane permeability.
基金the Polish Ministry of Science and Informatics (Grant Nos. 2 PO6T 087 27 (E.B., K.D.)PBZ-KBN 070/T09/2001 (P.T., O.M., M.F.))
文摘Effect of doses of the X-ray radiation from 0 to 400 Gy upon granular cornstarch and dextrins (British gums, BG) thermally generated from it at 230-300℃ was recognized with quantitative EPR and IR ab-sorption spectroscopy, molecular mass distribution in the depolymerization products, Scanning Elec-tron Microscopy, and X-ray diffractometry. Fractal analysis of the profiles of molecular mass distribu-tion showed that the depolymerization involved debranching of amylopectin. Roasting of cornstarch produced BG which differed in concentration and EPR parameters of stable free radicals from BG generated by X-ray radiation. Two types of stable free radicals, with Gaussian and Lorentzian shapes of EPR signals, were recognized. The shapes of the signals and temperature dependence on free radical intensity indicated exchanging interactions of the antiferromagnetic type, causing partial quenching of the spins at-196℃ (77K). Upon X-ray irradiation, new radicals were generated, the number and stability of which strongly depended on the types of radicals present before irradiation. These radicals slowly ceased because of a repolymerization of BG on storage.