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

Weiser, Jonas, Cui, Jingjing, Dewhurst, Rian D., Braunschweig, Holger, Engels, Bernd, Fantuzzi, Felipe (2023) Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand. Journal of Computational Chemistry, 44 (3). pp. 456-467. ISSN 0192-8651. E-ISSN 1096-987X. (doi:10.1002/jcc.26994) (KAR id:98584)

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Official URL:
https://doi.org/10.1002/jcc.26994

Abstract

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.

Item Type: Article
DOI/Identification number: 10.1002/jcc.26994
Uncontrolled keywords: bond theory; computational chemistry; density functional calculations; main group elements; N ligands
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: Deutsche Forschungsgemeinschaft (https://ror.org/018mejw64)
Depositing User: Felipe Fantuzzi
Date Deposited: 01 Dec 2022 00:49 UTC
Last Modified: 24 Feb 2023 15:38 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/98584 (The current URI for this page, for reference purposes)
Weiser, Jonas: https://orcid.org/0000-0001-6698-2519
Dewhurst, Rian D.: https://orcid.org/0000-0001-5978-811X
Braunschweig, Holger: https://orcid.org/0000-0001-9264-1726
Engels, Bernd: https://orcid.org/0000-0003-3057-389X
Fantuzzi, Felipe: https://orcid.org/0000-0002-8200-8262
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