Disclosing the Structure/Activity Correlation in Trivalent Boron‐Containing Compounds: A Tendency Map

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.