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Structures of alatetraborane(10) and gallatetraalane(10) isomers

Ramakrishna, Vinutha and Duke, B (2005). Structures of alatetraborane(10) and gallatetraalane(10) isomers. Molecular Physics: an international journal in the field of chemical physics,103(5-Aug):1139-1149.

Document type: Journal Article
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IRMA ID 81180188xPUB1
Title Structures of alatetraborane(10) and gallatetraalane(10) isomers
Author Ramakrishna, Vinutha
Duke, B
Journal Name Molecular Physics: an international journal in the field of chemical physics
Publication Date 2005
Volume Number 103
Issue Number 5-Aug
ISSN 1362-3028   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-27944480387
Start Page 1139
End Page 1149
Total Pages 11
Place of Publication UK
Publisher Taylor & Francis
Field of Research 0202 - Atomic, Molecular, Nuclear, Particle and Plasma Physics
0307 - Theoretical and Computational Chemistry
HERDC Category C1 - Journal Article (DEST)
Abstract Tetraborane(10) is well known and 2-gallatetraborane(10) has been synthesized. Other isomers of both systems along with gallaborane(10), digallatetraborane(10) and tri-gallatetraborane(10) have been studied using ab initio quantum chemical methods. This study extends this theoretical work to tetraborane(10) with aluminium substitution of boron and tetraalane(10) with gallium substitution of aluminium. The structures of the aluminium substituted tetraborane(10) structures are very similar to the gallium substituted tetraborane(10) structures. The heavier aluminium atom prefers the 'wing-tip' position in the arachno structures. However, the stabilization of the aluminium substituted bis(diboranyl) structures when the aluminium is in the central position is less marked than for the gallium substituted bis(diboranyl) structures. In the gallium Substituted tetraalanes, somewhat surprisingly the heavier gallium atom prefers the central positions in both the arachno and the bis(diboranyl) structures.
Keywords aluminum
bis(diboranyl) structure
gaussian-2 theory
set model chemistry
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Created: Fri, 12 Sep 2008, 08:35:25 CST by Administrator