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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26994
|2 doi
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|a pubmed24n1152.xml
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Weiser, Jonas
|e verfasserin
|4 aut
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| 245 |
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|a Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand
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|c 2023
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 30.12.2022
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|a Date Revised 03.01.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a 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
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|a Journal Article
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|a N ligands
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4 |
|a bond theory
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4 |
|a computational chemistry
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| 650 |
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|a density functional calculations
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4 |
|a main group elements
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| 700 |
1 |
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|a Cui, Jingjing
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dewhurst, Rian D
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Braunschweig, Holger
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Engels, Bernd
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Fantuzzi, Felipe
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 3 vom: 30. Jan., Seite 456-467
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:44
|g year:2023
|g number:3
|g day:30
|g month:01
|g pages:456-467
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|u http://dx.doi.org/10.1002/jcc.26994
|3 Volltext
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