LITHIOBORANES - A THEORETICAL-STUDY

Wagner M, van Eikema Hommes N, Nöth H, Schleyer P (1995)

Publication Status: Published

Publication Type: Journal article

Publication year: 1995

Journal

Inorganic Chemistry American Chemical Society

Publisher: American Chemical Society

Book Volume: 34

Pages Range: 607-614

Journal Issue: 3

DOI: 10.1021/ic00107a013

Abstract

High-level ab initio calculations (MP4sdtq/6-311+G**//MP2/6-31G*) predict classical structures for monomeric lithioborane and the dimethyl, diamino, and difluoro derivatives. A structure with the lithium cation bridging one boron oxygen bond is computed as the most stable structure for dihydroxylithioborane. For this compound, an ''inverted'' structure is indicated to be viable. The singlet state of the boryl anion is only marginally more stable than the triplet at levels up to CCSD(T)/6-311+G(3df,2pd), but interaction with a lithium cation stabilizes the singlet more than the triplet by about 20 kcal/mol. Reaction of lithioboranes with formaldehyde, as a model for carbonyl compounds, is predicted to proceed via nucleophilic attack of the boryl anion moiety, through a very early transition structure, to give a B-C-O three-membered-ring product.

Authors with CRIS profile

Nicolaas van Eikema Hommes Computer-Chemie-Centrum Paul Schleyer Naturwissenschaftliche Fakultät

Involved external institutions

Ludwig-Maximilians-Universität (LMU) DE Germany (DE)

How to cite

APA:

Wagner, M., van Eikema Hommes, N., Nöth, H., & Schleyer, P. (1995). LITHIOBORANES - A THEORETICAL-STUDY. Inorganic Chemistry, 34(3), 607-614. https://dx.doi.org/10.1021/ic00107a013

MLA:

Wagner, Matthias, et al. "LITHIOBORANES - A THEORETICAL-STUDY." Inorganic Chemistry 34.3 (1995): 607-614.

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