Mechanism of Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models
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DOI: 10.1021/acscatal.9b01137
Abstract: Free energy surfaces generated via ab initio molecular dynamics simulations for H2 activation reactions with intramolecular frustrated Lewis pairs (FLPs) point to a concerted (single-step) mechanism of H–H bond cleavage. Statistical analysis carried out for… read more here.
Keywords: heterolytic hydrogen; lewis pairs; mechanism heterolytic; hydrogen splitting ... See more keywords
Hydrogen Activation by Frustrated and Not So Frustrated Lewis Pairs Based on Pyramidal Lewis Acid 9-Boratriptycene: A Computational Study
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DOI: 10.1021/acsomega.2c06836
Abstract: Structural features and reactivity of frustrated Lewis pairs (FLPs) formed by pyramidal group 13 Lewis acids based on 9-bora and 9-alatriptycene and bulky phosphines PtBu3, PPh3, and PCy3 are considered at the M06-2X/def2-TZVP level of… read more here.
Keywords: hydrogen activation; frustrated lewis; hydrogen; heterolytic hydrogen ... See more keywords