Hydrogen splitting by pyramidalized 13–15 donor–acceptor cryptands: A computational study
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DOI: 10.1002/jcc.25845
Abstract: A series of new donor–acceptor cryptands, where pyramidalized donor (azaadamantane) and acceptor (bora/ala/adamantane) molecules are spatially oriented toward each other and linked via aromatic spacer, are constructed and computationally studied at M06‐2X and ωB97X‐D levels… read more here.
Keywords: hydrogen splitting; pyramidalized donor; hydrogen; donor acceptor ... See more keywords
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