Chemical bonding in the crystal structure of 1-hydrosilatrane View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2009-01

AUTHORS

A. A. Korlyukov, M. Yu. Antipin, Yu. I. Bolgova, O. M. Trofimov, M. G. Voronkov

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. More... »

PAGES

25-30

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-009-0004-8

DOI

http://dx.doi.org/10.1007/s11172-009-0004-8

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1044089887


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