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T. N. Danilenko M. M. Tatevosyan V. G. Vlasenko 《Russian Journal of General Chemistry》2016,86(10):2344-2349
The electronic structure and features of interatomic interactions providing the Si–O–C6H5 bonds in H4-nSi(OC6H5)n (n = 1–4) were studied by a combined analysis of the X-ray emission and photoelectron spectroscopic data and the results of quantum-chemical calculations. Theoretical calculations were carried out using the density functional theory. The distributions of the density of states were constructed, the correlation energy diagrams were presented, and the main types of interatomic interactions in phenoxysilanes were revealed. 相似文献
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Journal of Structural Chemistry - Atomic and electronic structures of cyclic organosilicon compound 9,9,10,10-tetraethynyl-9,10-dihydrodisilaanthracene are studied by the density functional theory.... 相似文献
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T. N. Danilenko M. M. Tatevosyan V. G. Vlasenko 《Bulletin of the Russian Academy of Sciences: Physics》2016,80(6):738-741
The electronic structure of SiO2 is investigated by means of valence to core X-ray emission spectroscopy and quantum-mechanical calculations in the density functional theory approximation. Analysis of a complete set of SiKα1, SiL2, 3, and OKα X-ray emission and XPS spectra along with the calculated data provides comprehensive information on chemical interactions that occur in SiO2. 相似文献
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T. N. Danilenko M. M. Tatevosyan V. G. Vlasenko 《Russian Journal of General Chemistry》2017,87(5):923-928
Electronic structure of hexamethyldisiloxane and octamethylcyclotetrasiloxane has been studied by means of X-ray emission spectroscopy and quantum-chemical simulation at the density functional theory level. From the analysis of the fine structure of X-ray emission SiKβ1-spectra and simulated densities of electronic states, the special features of chemical interactions of Si, O, and C atoms in these molecules are determined. 相似文献
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The X-ray emission SiKα1, 2 and SiKβ1 spectra of a series of phenylcyclosilanes (SiPh2) n (n = 4–6) have been obtained. Using the results of quantum-chemical calculations in the density functional theory approximation, the fine structure of SiKβ1 spectra has been interpreted. Distributions of densities of electron states of silicon atoms over the valence band have been constructed and the types of chemical bonds providing the Si-Si and Si-Ph interactions have been established. Based on the theory of natural bond orbitals, the chemical bonding in the studied series of phenylcyclosilanes has been analyzed. 相似文献
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A. P. Boyakhchyan L. L. Oganesyan G. T. Tatevosyan 《Chemistry of Heterocyclic Compounds》1974,10(8):981-984
Stereoisomeric 1,2,3,4,5,5a,6,10b-octahydroindeno[1,2-c]azepines were obtained by Beckmann rearrangement of oximes. A conclusion regarding the structures of the final and intermediate products was drawn by means of establishment of the nonidentical character of the above-named azepines and one of the stereoisomeric 1,2,3,4,5,5a,6,10b-octahydroindeno [1,2-d]azepines. 相似文献
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The electronic structure of a series of phenylsilanes Ph4?n SiH n (n = 0?C3) is studied by X-ray emission spectroscopy and quantum chemical calculations by the density functional theory method. Based on the calculations theoretical X-ray emission SiK??1 spectra of phenylsilanes Ph4?n SiH n (n = 0?C4) are constructed and their energy structure and shape turn out to be well consistent with experiment. The distribution of the electron density of states with different symmetry of Si, C, H atoms are also constructed. An analysis of the obtained X-ray fluorescent SiK??1 spectra and the distribution of the electron density of states in Ph4Si and Ph3SiH compounds shows that their energy structure is mainly determined by a system of the energy levels of phenyl ligands weakly perturbed by interactions with valence AOs of silicon. In the energy structure of MOs of the PhSiH3 compound, energy orbitals related to t 2 and a 1 levels of tetrahedral SiH4 are mainly presented. 相似文献