Strain in nonclassical silicon hydrides: An insight into the "ultrastability" of sila-bi[6]prismane (Si^sub 18^H^sub 12^) cluster with the endohedrally trapped silicon atom, Si^sub 19^H^sub 12

The recently postulated concept of "ultrastability" and "electron-deficient aromaticity" (Vach, Nano Lett 2011, 11, 5477; Vach, J Chem Theory Comput 2012, 8, 2088) in a sila-bi[6]prismane having an additional entrapped silicon atom, ..., has been disproved on the basis of a caref...

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Bibliographic Details
Published in:Journal of computational chemistry 2015-10, Vol.36 (28), p.2095
Main Authors: Dolgonos, Grygoriy A, Mekalka, Koshka
Format: Article
Language:English
Subjects:
Analytical chemistry
Chemical compounds
Methane
Molecular structure
Silicon
Online Access:Get full text
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Summary:The recently postulated concept of "ultrastability" and "electron-deficient aromaticity" (Vach, Nano Lett 2011, 11, 5477; Vach, J Chem Theory Comput 2012, 8, 2088) in a sila-bi[6]prismane having an additional entrapped silicon atom, ..., has been disproved on the basis of a careful analysis of the energetic characteristics related to the formation of this and other silicon hydrides. The central silicon atom in ... is weaker bound to other silicon atoms than in conventional tetrahedral silanes; moreover, ... possesses a significant amount of strain. The role of strain in the formation of the title compounds has been further rationalized by calculating the relative energies for the transformation to a half-planar conformation in methane and in silane and by calculating the respective strain energies. The strain energy value in ... is equal to 9.93 eV whereas the same property for ... lies in range of 6.42-8.85 eV. Two low-energy isomers of ... which lie by 2.77 and 3.42 eV (!) lower in energy than the originally considered sila-bi[6]prismane-based structure have been proposed. (ProQuest: ... denotes formulae/symbols omitted.)
ISSN:0192-8651
1096-987X