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- W4309679191 abstract "Abstract With a rapid growth in artificial intelligence, designing high-speed and low power semiconducting material is of utmost importance. This investigation provides a theoretical basis to access covalently-bonded transition metal-graphene nanoribbon (TM-GNR) hybrid semiconductors whose DFT-computed bandgaps were much narrower than the commonly used pentacene. A systematic optimization of substrates containing remotely-placed boronyl groups and the transition metals produced the zwitterions via ionic Bergman cyclization ( i-BC ) and unlocked the polymerization of metal-substituted polyenynes. Aside from i-BC , the subsequent steps showed plateau-TS involving structureless transition regions. A multivariate analysis revealed a strong dependence of activation energy and the cyclization mode on the electronic nature of boron and Au(I). Consequently, three regions corresponding to radical Bergman ( r-BC ), ionic Bergman ( i-BC ), and ionic Schreiner-Pascal ( i-SP ) cyclizations were identified. The boundaries between these regions corresponded to the mechanistic shift induced by three-center-three-electron (3c-3e) hydrogen bond, three-center-four-electron (3c-4e) hydrogen bond, and vacant p-orbital on boron. The ideal combination for cascade polymerization was observed near the boundary between i-BC and i-SP ." @default.
- W4309679191 created "2022-11-29" @default.
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- W4309679191 date "2022-11-22" @default.
- W4309679191 modified "2023-09-26" @default.
- W4309679191 title "Zwitterionic Bergman-Triggered Cascade Polymerization: A Plateau Reaction Leading to Metal-Graphene Nanoribbon Semiconductors Using Boron-Metal Couple" @default.
- W4309679191 doi "https://doi.org/10.21203/rs.3.rs-2298679/v1" @default.
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