Ab Initio Analysis of Lithium Dimethylaminoborohydride

Ab initio calculations were used to determine the equilibrium geometries and energies of lithium dimethylaminoborohydride. Relative energies of the monomeric and dimeric species were calculated in the gas phase and for the dimethyl ether microsolvated molecules. The most stable structure was a dimer...

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Bibliographic Details
Published in:Journal of organic chemistry 2001-04, Vol.66 (7), p.2368-2373
Main Authors: Mogali, Shanthi, Darville, Kristen, Pratt, Lawrence M
Format: Article
Language:English
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Summary:Ab initio calculations were used to determine the equilibrium geometries and energies of lithium dimethylaminoborohydride. Relative energies of the monomeric and dimeric species were calculated in the gas phase and for the dimethyl ether microsolvated molecules. The most stable structure was a dimer in which the lithium and boron atoms were bridged by two hydrogen atoms, similar to the three-center two-electron bonds in diborane. This hydrogen bridging was maintained in the lithium dimethylaminoborohydride bis(dimethyl ether) microsolvate.
ISSN:0022-3263
1520-6904
DOI:10.1021/jo001600j