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Boranes are not highly symmetrical

Duke, BJ (2004). Boranes are not highly symmetrical. Journal of Molecular Structure: theochem,668(2-3):147-150.

Document type: Journal Article
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Title Boranes are not highly symmetrical
Author Duke, BJ
Journal Name Journal of Molecular Structure: theochem
Publication Date 2004
Volume Number 668
Issue Number 2-3
ISSN 0166-1280   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-10744229472
Start Page 147
End Page 150
Total Pages 4
Place of Publication Netherland
Publisher Elsevier Science
HERDC Category C1 - Journal Article (DEST)
Abstract The highly symmetric structures proposed by Elk for the boranes tetraborane(10), pentaborane(9), pentaborane(11), hexaborane(10), octaborane(12) and nanaborane(15) are investigated using ab initio quantum chemical methods with a view to determining whether any of them are isomer structures higher in energy than the known structures. The structures proposed by Elk are not supported by the generally accepted bonding ideas for boranes and thus it is not surprising that in no case were local minima found for these structures. Some structures dissociate and some give stationary states, with a large number of imaginary frequencies, very much higher in energy than the known structures. Boranes do not form highly symmetric structures. However, the structure proposed by Elk for tetraborane(10) is a local minima on the potential energy surface of the dication and it may be the lowest energy isomer. One other structure for this dication had been characterised but it lies higher in energy than the Elk structure. (C) 2004 Elsevier B.V. All rights reserved.
Keywords borane
elk structure
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Created: Fri, 12 Sep 2008, 08:35:25 CST by Administrator