MODELING THE TETRAETHYLSILANE ELECTRONIC STRUCTURE USING DENSITY FUNCTIONAL THEORY AND PHOTOELECTRON SPECTROSCOPY DATA
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MODELING THE TETRAETHYLSILANE ELECTRONIC STRUCTURE USING DENSITY FUNCTIONAL THEORY AND PHOTOELECTRON SPECTROSCOPY DATA T. N. Danilenko1*, M. M. Tatevosyan2, and V. G. Vlasenko2
Electronic structure and interatomic interactions in Si(C2H)4 are simulated using density functional theory and are compared with experimental photoelectron spectroscopy data. The densities of electronic states of Si and C atoms are built for the valence band of Si(C2H)4, the correlation diagram of energy levels in Si(C2H)4 and C2H2 is discussed. The main types of interatomic electronic interactions responsible for chemical bonding between the silicon atom and ethynyl groups are established. DOI: 10.1134/S002247662007001X Keywords: tetraethylsilane, electronic structure, photoelectron spectroscopy, density functional theory.
INTRODUCTION Tetraethylsilane is an easily synthesized, chemically and thermally stable compound [1]. However, tetraethylsilane derivatives are harder to prepare, their structure and properties are poorly understood; therefore, these compounds attract the interest of researches. Due to the complexity of the synthesis of these compounds, its conditions are to be thoroughly studied. The preparation of tetraethylsilane based compounds requires that both atomic and electronic structures of initial Si(C2H)4 be studied in detail using modern experimental and theoretical methods. Since tetraethylsilane and its derivatives enhance the photoluminescence quantum yield [2], they have significant practical applications and are widely used as insecticidal agents. The present work continues our previous studies of electronic structure and chemical interactions in silicon compounds with different functional groups [3-6]. The use of the modern method of density functional theory (DFT) to calculate electronic structure of organometallic silicon complexes in combination with high-resolution spectroscopic data allows obtaining detailed data on chemical interactions between the silicon atom and the atoms in its immediate environment as part of polyatomic fragments. The present work aims at studying the electronic structure and interatomic interactions in Si(C2H)4 using DFT calculations juxtaposed with photoelectron spectroscopy data. The calculation method employs the approximation based on the linear combination of atomic orbitals (LCAO), which allows estimating the participation of each atomic orbital in interatomic interactions, while the fragmentbased approach made it possible to reveal correlations between molecular orbitals (MOs) of this compound and group orbitals of its fragments [3].
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Don State Technical University, Rostov-on-Don, Russia; *[email protected]. 2Southern Federal University, Research Institute of Physics, Rostov-on-Don, Russia. Original article submitted December 25, 2019; revised February 6, 2020; accepted February 10, 2020. 0022-4766/20/6107-1001 © 2020 by Pleiades Publishing, Ltd.
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QUANTUM CHEMICAL CALCULATIONS Atomic and electronic structures of the molecules were calculated with the DFT quantum chemic
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