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Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand
Please always quote using this URN: urn:nbn:de:bvb:20-opus-312586
- 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 andThe 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.…
Author: | Jonas Weiser, Jingjing Cui, Rian D. Dewhurst, Holger BraunschweigORCiD, Bernd Engels, Felipe Fantuzzi |
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URN: | urn:nbn:de:bvb:20-opus-312586 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Anorganische Chemie |
Fakultät für Chemie und Pharmazie / Institut für Physikalische und Theoretische Chemie | |
Language: | English |
Parent Title (English): | Journal of Computational Chemistry |
Year of Completion: | 2023 |
Volume: | 44 |
Issue: | 3 |
First Page: | 456 |
Last Page: | 467 |
Source: | Journal of Computational Chemistry 2023, 44(3):456-467. DOI: 10.1002/jcc.26994 |
DOI: | https://doi.org/10.1002/jcc.26994 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Tag: | N ligands; bond theory; computational chemistry; density functional calculations; main group elements |
Release Date: | 2023/06/27 |
Licence (German): | CC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International |