Abstract
A study has been made of the crystal and molecular structure of 1-hydrosilatrane HSi(OCH2CH2)3N. The quantum chemical calculations of its crystal structure have been carried out. According to an estimate of the energy, the coordination bond N→Si is by 5 kcal mol−1 stronger than that in the crystal of 1-methylsilatrane. The charge values calculated within the framework of the topological analysis of the electron density demonstrate that the electron density of the coordination bond N→Si is primarily transferred to the region of the equatorial bonds Si—O and, to a lesser extent, to the bond Si—H. On going from the isolated molecule of 1-hydrosilatrane to its crystal, the interatomic distance N—Si decreases, mainly owing to the weak intermolecular interaction C—H...O.
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Dedicated to academician A. I. Konovalov on his 75th birthday.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 25—30, January, 2009.
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Korlyukov, A.A., Antipin, M.Y., Bolgova, Y.I. et al. Chemical bonding in the crystal structure of 1-hydrosilatrane. Russ Chem Bull 58, 25–30 (2009). https://doi.org/10.1007/s11172-009-0004-8
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DOI: https://doi.org/10.1007/s11172-009-0004-8