Zwitterionic Bergman cyclization triggered polymerization gives access to metal-graphene nanoribbons using a boron metal couple.

ABSTRACT: With the rapid growth in artificial intelligence, designing high-speed and low-power semiconducting materials 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. Systematic optimization of substrates containing remotely placed boryl 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 were barrierless, which involved structureless transition regions. Multivariate analysis revealed the strong dependence of activation energy and the cyclization mode on th

SUBMITTER: Vidhani DV 

PROVIDER: S-EPMC10082089 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature