Analyzing Fluoride Binding by Group 15 Lewis Acids: Pnictogen Bonding in the Pentavalent State
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abstract
We report the results of a computational investigation into fluoride binding by a series of pentavalent pnictogen Lewis acids: pnictogen pentahalides (PnX5), tetraphenyl pnictogeniums (PnPh4+), and triphenyl pnictogen tetrachlorocatecholates (PnPh3Cat). Activation strain and energy decomposition analyses of the Lewis adducts clearly delineate the electrostatic and orbital contributions to these acid-base interactions, but they also highlight the importance of Pauli repulsion and molecular flexibility in determining relative Lewis acidity among the pnictogens.
