Disclosing the structure/activity correlation in trivalent boron-containing compounds: a tendency map

Chemistry. 2012 Oct 1;18(40):12794-802. doi: 10.1002/chem.201200987. Epub 2012 Aug 30.

Abstract

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.