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Updated: Jun 17, 2025
Characterizing Lewis Pairs Using Titration Coupled with In Situ Infrared Spectroscopy
Published on: February 20, 2020
Preferred Electric Field Mechanism for Frustrated Lewis Pair Reactivity
Zhifeng Ma1, Fuli Yan1, Baomin Fan1
1School of Chemistry & Environment, Yunnan Key Laboratory of Chiral Functional Substance Research and Application, Yunnan Minzu University, Yuehua Street, Kunming, 650504, China.
Abstract:
This study employs computational methods to investigate the mechanism of H2 activation by frustrated Lewis pair (FLP) species, including both intermolecular and intramolecular nitrothane/borane FLP systems. Previous studies have proposed two qualitative reactivity mechanism models to explain the facile cleavage of H2 by FLPs. The findings of this study support the electric field mechanism as the favorable pathway for H2 cleavage. Utilizing frontier molecular orbital theory and energy decomposition analysis, the study explores the electronic structure and nature of the reactions under an external electric field (EEF). Analysis using the activation strain model highlights the significant influence of geometrical deformation energies of FLPs on the activation barriers of H2 activation reactions. Computational results suggest that H2 activation by FLP molecules follows the electric field mechanism, indicating the potential of the FLP/EEF combination as an effective activator for inert molecules.
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