Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 18, Issue 40, Pages 12794-12802Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201200987
Keywords
boron; density functional calculations; natural bond order analysis; transition metals; trivalent compounds
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Funding
- MEC of Spain [CTQ2010-16 226, CTQ2011-29 054-C02-01, CTQ2005-08 351]
- Direccio General de Recerca (DGR) of the Autonomous Government of Catalonia [2009SGR462, XRQTC]
- URV
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Most trivalent boron reagents are electrophiles owing to the vacancy for two electrons to fill the outer orbital of boron; however, interestingly, trivalent boron compounds can change their electrophilic character to a nucleophilic character by only changing the nature of the substituents on the boron atoms. With the help of computational tools, we have analyzed the structural-and electronic properties of boryl fragments that were either bonded to main-group metals or coordinated to transition-metals/rare-earth-metals and we have designed a map that might help to identify certain trends. This trend map will be useful for selecting an appropriate trivalent boron compound, depending on the sought reactivity.
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