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Can the bis(diboranyl) structure of B4H10 observed? The story continues

Ramakrishna, V and Duke, BJ (2004). Can the bis(diboranyl) structure of B4H10 observed? The story continues. Inorganic Chemistry,43(25):8176-8184.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 7 times in Scopus Article | Citations

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Title Can the bis(diboranyl) structure of B4H10 observed? The story continues
Author Ramakrishna, V
Duke, BJ
Journal Name Inorganic Chemistry
Publication Date 2004
Volume Number 43
Issue Number 25
ISSN 0020-1669   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-10044231593
Start Page 8176
End Page 8184
Total Pages 9
Place of Publication US
Publisher American Chemical Society
Field of Research 0302 - Inorganic Chemistry
0307 - Theoretical and Computational Chemistry
0904 - Chemical Engineering
HERDC Category C1 - Journal Article (DEST)
Abstract Pathways for the conversion of the unknown bis(diboranyl) isomer of tetraborane(10) (B4H10) to the known arachno isomer have been determined for the first time with the use of an electron correlation ab initio quantum chemical method and without the use of constraints in determination of the transition structures. Two isomers of tetraborane(10), one new, with a pentacoordinated boron atom have been found on the theoretical potential energy surface. Several other pathways for molecular rearrangement of tetraborane(l 0) have also been characterized. The theoretical method was MP2 theory with the 6-31G(d,p) basis set. The most likely pathway for the conversion of the bis(diboranyl) isomer of tetraborane(10) to the arachno isomer is a concerted pathway with two pentacoordinated intermediates. The highest energy transition state for this pathway lies 27.7 kcal/mol above the bis(diboranyl) isomer. At the same level of the theory, the bis(diboranyl) isomer lies 9.2 kcal/mol above the known arachno isomer. The two isomers with a pentacoordinated boron atom lie 12.5 and 13.1 kcal/mol above the arachno isomer.
DOI http://dx.doi.org/10.1021/ic049558o   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
 
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