Nakhimov Naval Academy

In this work, we are the first to perform a theoretical analysis of photoinduced charge transfer in the intercalation complex of thionine (TH) with double-stranded DNA, which was observed in experiments. Efficient DNA binding and long-wave absorption maximum make TH an attractive photosensitizer. d(CpG)2 tetranucleotide was used as a minimal model DNA fragment. Intercalation of TH between pairs of nucleobases causes the transfer of a small negative charge (0.24 e) from the tetranucleotide to the dye. S0 → S1 photoexcitation of their complex using visible light leads to the transfer in the same direction of a significant negative charge (0.9 e). This electronic transition has a HOMO → LUMO electronic configuration, with HOMO localized on one of the two phosphate groups of the tetranucleotide, and LUMO on TH; the latter has the same shape as the LUMO of free dye. In the complex, TH, by its amino groups, forms two intermolecular H-bonds: with the deoxyribose oxygen atom of one d(CpG)2 strand and with the non-bridging oxygen atom of the phosphate group of the other strand. In this case, the H-bond TH with the phosphate group is stronger than with the sugar, but the charge transfer is carried out from another phosphate group through the sugar to the dye. Thus, charge transfer occurs along the longer of the two paths. However, the path of charge transfer depends on the parameters of the excitation since higher electronic transitions also include the second phosphate group, i.e., a short way is also used. For the calculations of the excitation of the complex, TD-DFT was used in combination with a set of ten functionals (CAM-B3LYP + D3BJ, ωB97XD, LC-ωHPBE, M052X, M062X, M06HF, M08HX, M11, MN15, and SOGGA11X), which have proven themselves well in modeling the excitation of dimers of aromatic molecules. Of these, LC-ωHPBE, which gave the best agreement with the experiment, was selected for the final calculations. It was used in combination with the 6-31 + + G(d,p) basis set and the IEFPCM solvent model. The photoinduced charge redistribution was quantitatively estimated using natural population analysis, and visually by building the frontier molecular and natural transition orbitals.

The article deals with the issue of informatization of the process of training future technical specialists. Scientific works on the effectiveness of the use of electronic and multimedia learning tools are analyzed. The purpose of the article is to illustrate the practice of informatization of the process of training future technical specialists. Various means of informatization of the educational process are considered. The types of computer programs (KP) that are used in the process of training technical specialists are given. Some examples of the implementation of the software product «English: a short course of physics» in the educational process are presented. The conclusion is made that the software product allows to strengthen motivation and increase the interest of students in studying the discipline «Foreign language».

The use of radial bearings with segments on a self-generated hydrostatic suspension has been substantiated in order to satisfy the requirements for precision positioning of axes and efficiency of stabilization of shaft oscillations of power-consuming rotary machines. The methods of turbomachine dynamical analysis based on the modelling of the quasistationary processes in lubricating films that balance the harmonic loads on the rotor by redistributing the lubricant flow parameters in the bearing with integrated liquid dampers have been further developed. The complex approach for improving functional properties of turbomachine bearings on the basis of multicriteria optimization of hydraulic tracts parameters and lubrication system operating modes is presented.

The vibronic absorption spectrum of Toluidine blue O (TBO) dye in an aqueous solution was calculated using the time-dependent density functional theory (TD-DFT). The calculations were performed using all hybrid functionals supported by Gaussian16 software and 6-31++G(d,p) basis set with IEFPCM and SMD solvent models. The IEFPCM gave underestimated values of λmax in comparison with the experiment, what is a manifestation of the TD-DFT “cyanine failure”. However, the SMD made it possible to obtain good agreement between calculated and experimental spectra. The best fit was achieved using the X3LYP functional. The dipole moments and atomic charges of the ground and excited states of the TBO molecule were calculated. Photoexcitation leads to an increase in the dipole moment of the dye molecule. An insignificant photoinduced electron transfer was found in the central ring of the chromophore of the TBO molecule. Vibronic transitions play a significant role in the absorption spectrum of the dye.

The methods of experimental study of complex machines cardiopulmonary resuscitation are developed. They involve the statistical modeling of the tested objects on the basis of technical parameter values and adaptive filtering, utilizing Kullback-Leibler information measure as a criterion of the state estimation. The measuring information on technical parameters obtained during their tests is analyzed as an example.

Results for the jet module action on a local combustion hearth are presented. It is established that extinguishing is effected by an inert gas-air mixture produced as a result of treating combustion products on drops of the working fluid of a jet ejector. A simultaneous decrease in the concentration of fuel and oxygen vapors in the reaction zone, cooling of this zone and of the evaporation surface are attained during extinguishing.

ChemInformVolume 19, Issue 8 Reviews ChemInform Abstract: Anionic Carbonyl Clusters as Homogeneous and Supported Catalysts in Hydrogenation and Transfer Hydrogenation Reactions A. BASU, A. BASU Edited by Ermakov, Yu. I. ;Likholobov, V. A. ;VNU Sci. Press, Utrecht, Neth.Search for more papers by this authorS. BHADURI, S. BHADURI Edited by Ermakov, Yu. I. ;Likholobov, V. A. ;VNU Sci. Press, Utrecht, Neth.Search for more papers by this authorK. R. SHARMA, K. R. SHARMA Edited by Ermakov, Yu. I. ;Likholobov, V. A. ;VNU Sci. Press, Utrecht, Neth.Search for more papers by this author A. BASU, A. BASU Edited by Ermakov, Yu. I. ;Likholobov, V. A. ;VNU Sci. Press, Utrecht, Neth.Search for more papers by this authorS. BHADURI, S. BHADURI Edited by Ermakov, Yu. I. ;Likholobov, V. A. ;VNU Sci. Press, Utrecht, Neth.Search for more papers by this authorK. R. SHARMA, K. R. SHARMA Edited by Ermakov, Yu. I. ;Likholobov, V. A. ;VNU Sci. Press, Utrecht, Neth.Search for more papers by this author First published: February 23, 1988 https://doi.org/10.1002/chin.198808385Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat No abstract is available for this article. Volume19, Issue8February 23, 1988 RelatedInformation