Abstract
A new frustrated Lewis pair (FLP) is designed by using B(C2HBNSF2)3 and P(tBu)3 as Lewis acid and base, respectively. The first principle calculation reveals the ability of this FLP to activate the H2O molecule in a two-step process. Bond stretch isomers of the intermediate are identified from intrinsic reaction coordinate analysis. The H2O activation mechanism is analyzed thoroughly by reaction electronic flux and its different components. Wiberg index lends additional support for the activation process. Natural bonding orbital (NBO) analysis gives more insights into the charge transfer processes of the reaction mechanism.
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