Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand

Autor: Jonas Weiser, Jingjing Cui, Rian D. Dewhurst, Holger Braunschweig, Bernd Engels, Felipe Fantuzzi
Rok vydání: 2022
Předmět:
Zdroj: Journal of Computational Chemistry. 44:456-467
ISSN: 1096-987X
0192-8651
Popis: The development of ligands capable of effectively stabilizing highly reactive main‐group species has led to the experimental realization of a variety of systems with fascinating properties. In this work, we computationally investigate the electronic, structural, energetic, and bonding features of proximity‐enforced group 13–15 homodimers stabilized by a rigid expanded pincer ligand based on the 1,8‐naphthyridine (napy) core. We show that the redox‐active naphthyridine diimine (NDI) ligand enables a wide variety of structural motifs and element‐element interaction modes, the latter ranging from isolated, element‐centered lone pairs (e.g., E = Si, Ge) to cases where through‐space π bonds (E = Pb), element‐element multiple bonds (E = P, As) and biradical ground states (E = N) are observed. Our results hint at the feasibility of NDI‐E2 species as viable synthetic targets, highlighting the versatility and potential applications of napy‐based ligands in main‐group chemistry.
Databáze: OpenAIRE
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