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DFT studies of the σ-donor/π-acceptor properties of [SnCB10H11]– and its relationship to [SnCl3]–, CO, PF3, [SnB11H11]2–, SnC2B9H11, and related SnC2BnHn+2 compounds

Fox, Mark A.; Marder, Todd B.; Wesemann, Lars

DFT studies of the σ-donor/π-acceptor properties of [SnCB10H11]– and its relationship to [SnCl3]–, CO, PF3, [SnB11H11]2–, SnC2B9H11, and related SnC2BnHn+2 compounds Thumbnail


Authors

Todd B. Marder

Lars Wesemann



Abstract

The 1,2-carbastanna-closo-dodecaborate, [SnCB10H11]–, was found via DFT calculations to have intermediate σ-donor/π-acceptor properties between those of [SnB11H11]2– and 3,1,2-SnC2B9H11, and quite similar HOMO and LUMO energies and shapes to those of [SnCl3]–, which is a stronger σ-donor and weaker π-acceptor than CO or PF3. The non-carbon containing cluster [SnB11H11]2– is shown to be a very strong donor, whereas the dicarbon cluster 3,1,2-SnC2B9H11 is a poor σ-donor but good Lewis acid, consistent with experimental results. Thus, these systems can be tuned across a very wide range via isolobal replacement of [BH]– for CH vertices. The higher negative charge in the non-carbon-containing systems, as well as the fact that boron is more electropositive than carbon, contribute to the increased energies of both HOMO and LUMO in the stannaboranes compared to the stannacarboranes, explaining their relative donor and acceptor properties.Key words: DFT calculations, tin, borane cluster.

Citation

Fox, M. A., Marder, T. B., & Wesemann, L. (2009). DFT studies of the σ-donor/π-acceptor properties of [SnCB10H11]– and its relationship to [SnCl3]–, CO, PF3, [SnB11H11]2–, SnC2B9H11, and related SnC2BnHn+2 compounds. Canadian Journal of Chemistry, 87(1), 63-71. https://doi.org/10.1139/v08-081

Journal Article Type Article
Publication Date Jan 1, 2009
Deposit Date Dec 14, 2011
Publicly Available Date Mar 28, 2024
Journal Canadian Journal of Chemistry
Print ISSN 0008-4042
Electronic ISSN 1480-3291
Publisher Canadian Science Publishing
Peer Reviewed Peer Reviewed
Volume 87
Issue 1
Pages 63-71
DOI https://doi.org/10.1139/v08-081

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