Abstract
The structures, spectra, and electron density distributions of the alumophenylsiloxane (APS) complex and its fragments have been calculated using semiempirical (AM1) and ab initio (SCF/3-21G and SCF/6-31G*) quantum chemical approximations. It has been shown that the local properties of the central fragment of alumophenylsiloxane, which is a slightly distorted tetrahedron AlO4, are described with the (LiO)2AlOBe(OH) cluster.
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Additional information
M. V. Lomonosov Moscow State University. I. M. Gubkin State Academy of Oil and Gas. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 3, pp. 410–417, May–June, 1995.
Translated by I. Izvekova
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Nemukhin, A.V., Kolesnikov, I.M. & Vinokurov, V.A. Semiempirical andab initio study of the structure of the alumophenylsiloxane complex and its fragments. J Struct Chem 36, 373–379 (1995). https://doi.org/10.1007/BF02578522
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DOI: https://doi.org/10.1007/BF02578522