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arachno-2-Gallatetraborane(10), H2GaB3H8: an ab initio molecular quantum mechanical study

Duke, Brian J. and Schaefer, III Henry F. (1991). arachno-2-Gallatetraborane(10), H2GaB3H8: an ab initio molecular quantum mechanical study. Journal of the Chemical Society, Chemical Communications,(2):123-124.

Document type: Journal Article
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Title arachno-2-Gallatetraborane(10), H2GaB3H8: an ab initio molecular quantum mechanical study
Author Duke, Brian J.
Schaefer, III Henry F.
Journal Name Journal of the Chemical Society, Chemical Communications
Publication Date 1991
Issue Number 2
ISSN 0022-4936   (check CDU catalogue  open catalogue search in new window)
Scopus ID 2-s2.0-37049071619
Start Page 123
End Page 124
Total Pages 2
Place of Publication United Kingdom
Publisher Royal Society of Chemistry
Field of Research 250000 Chemical Sciences
Abstract The isomers arachno-2-gallatetraborane(10) and arachno-1-gallatetraborane(10) have been studied by ab initio molecular quantum mechanical methods, following the synthesis of the 2-derivative by Downs and coworkers; substantial basis sets, e.g. Ga (14s 11p 6d/7s 5p 3d), have been used in conjunction with the self-consistent-field approximation and both structures are genuine minima, the terminal gallium structure being predicted to lie lower than its isomer by 24 kcal mol–1(1 cal = 4.184 J).
DOI http://dx.doi.org/10.1039/C39910000123   (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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Created: Fri, 29 Aug 2014, 20:27:04 CST by Anthony Hornby