Affiliation:
1. Department of Chemistry Indian Institute of Technology Kharagpur 721302 India
2. Department of Chemistry Birla Institute of Technology Mesra Ranchi 835215 Jharkhand India
Abstract
AbstractThe activation of H2 by pyramidalized boron‐based frustrated Lewis Pairs (FLPs) (B/E‐FLP systems where “E” refers to N, P, As, Sb, and Bi) have been explored using density functional theory (DFT) based computational study. The activation pathway for the entire process is accurately characterized through the utilization of the activation strain model (ASM) of reactivity, shedding light on the underlying physical factors governing the process. The study also explores the hydrogenation process of multiple bonds with the help of B/N‐FLP. The research findings demonstrate that the liberation of activated dihydrogen occurs in a synchronized, albeit noticeably asynchronous, fashion. The transformation is extensively elucidated using the activation strain model and the energy decomposition analysis. This approach suggests a co‐operative double hydrogen‐transfer mechanism, where the B−H hydride triggers a nucleophilic attack on the carbon atom of the multiple bonds, succeeded by the migration of the protic N−H.